MiMeDB: Showing metabocard for p-Hydroxyphenylacetic acid (MMDBc0000491)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:58 UTC

Update Date

2024-10-07 04:42:47 UTC

Metabolite ID

MMDBc0000491

Metabolite Identification

Common Name

p-Hydroxyphenylacetic acid

Description

p-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

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

Synonyms

Value	Source
(p-Hydroxyphenyl)acetic acid	ChEBI
4-Carboxymethylphenol	ChEBI
4-Hydroxybenzeneacetic acid	ChEBI
4-Hydroxyphenylacetate	ChEBI
4-Hydroxyphenylacetic acid	Kegg
(p-Hydroxyphenyl)acetate	Generator
4-Hydroxybenzeneacetate	Generator
p-Hydroxyphenylacetate	Generator
(4-Hydroxy-phenyl)-acetate	HMDB
(4-Hydroxy-phenyl)-acetic acid	HMDB
(4-Hydroxy-phenyl)-essigsaeure	HMDB
(4-Hydroxyphenyl)acetate	HMDB
(4-Hydroxyphenyl)acetic acid	HMDB
(p-Hydroxyphenyl)-acetate	HMDB
(p-Hydroxyphenyl)-acetic acid	HMDB
4-Hydroxy-benzeneacetate	HMDB
4-Hydroxy-benzeneacetic acid	HMDB
4-Hydroxyphenyl-acetic acid	HMDB
Parahydroxy phenylacetate	HMDB
Parahydroxy phenylacetic acid	HMDB
Parahydroxyphenylacetate	HMDB
Para-hydroxyphenylacetic acid	HMDB
p-Hydroxyphenylacetic acid	ChEBI
4'-Hydroxyphenylacetic acid	HMDB
2-(4-Hydroxyphenyl)acetic acid	HMDB

Molecular Formula

C₈H₈O₃

Average Mass

152.1473

Monoisotopic Mass

152.047344122

IUPAC Name

2-(4-hydroxyphenyl)acetic acid

Traditional Name

4-hydroxyphenylacetic acid

CAS Registry Number

Not Available

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

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-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 Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:18101 )
phenols (CHEBI:18101 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.12 g/L	ALOGPS
logP	0.93	ALOGPS
logP	1.31	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.35 m³·mol⁻¹	ChemAxon
Polarizability	14.83 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-01ta-1930000000-57c9e8ddaa10569055aa	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-0h01-0940000000-a14203384331e709252f	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-03fs-1930000000-80c21819072fb01958dc	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-00di-9410000000-678591f03aba45c2a6ae	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0h0r-2940000000-760b6c506072a61059c0	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-2900000000-3939c62b0d7f649ff402	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-fdb73325a31c758496e9	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0gyk-0980000000-ed36f36969e4d51b9a8d	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01ta-1930000000-57c9e8ddaa10569055aa	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0h01-0940000000-a14203384331e709252f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03fs-1930000000-80c21819072fb01958dc	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9410000000-678591f03aba45c2a6ae	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0h0r-2940000000-760b6c506072a61059c0	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03fs-1931100000-50456fed0c5ef95ecb57	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4900000000-b6f6363476ffa290862f	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-004i-5930000000-abf5245dd22d012d04f8	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-0pb9-0900000000-e3dfb4b180d858b3a854	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-056r-9400000000-9a6cb39e019a0b40a666	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0kdl-9400000000-35ecc22161defddc7b21	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-68) , Positive	splash10-0a4i-2900000000-3939c62b0d7f649ff402	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-52) , Positive	splash10-0a4i-6900000000-fdb73325a31c758496e9	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0zfr-0900000000-369a695f2c7bcf3a4a5c	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-0a4i-4900000000-88da569804a98e1a99ea	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0a4i-9300000000-eef23e2f30d876f4a1f9	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0a4i-9000000000-0a95379b7cea57386b0b	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0a4i-9000000000-dd0a48d9d6528f6a0a6a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0zfr-0900000000-369a695f2c7bcf3a4a5c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-4900000000-88da569804a98e1a99ea	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9300000000-eef23e2f30d876f4a1f9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-0a95379b7cea57386b0b	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-dd0a48d9d6528f6a0a6a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0a4i-0900000000-02cd23fa5ff37594d2be	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0a4i-0900000000-bbac468eb7ce6ea99123	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4i-1900000000-05d18e7bb4163e35e2aa	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4i-1900000000-9a0086561d6f8a169670	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-0900000000-398dff08b5b2a56e658c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-5f75ea6de2d6bad624d8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9700000000-68d0f4a3b2f7ccfcc2a4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0900000000-7ce02fea5a9ef38024f2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0900000000-12e388b0927ed1c6e166	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-2900000000-ae1870eee4853c57a447	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-3900000000-3be1d4a7c16ea7a3eee1	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)		2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 400 MHz, H₂O, experimental)		2012-12-04	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Bladder
Blood
Cerebrospinal Fluid (CSF)
Epidermis
Feces
Kidney
Prostate
Saliva
Urine

Tissue Locations

Bladder
Epidermis
Kidney
Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191962	Aldehyde dehydrogenase, dimeric NADP-preferring	Unknown	P30838	Homo sapiens
MMDBp0191964	Aldehyde dehydrogenase family 1 member A3	Unknown	P47895	Homo sapiens
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens
MMDBp0192188	Aldehyde dehydrogenase family 3 member B2	Unknown	P48448	Homo sapiens
MMDBp0192189	Aldehyde dehydrogenase family 3 member B1	Unknown	P43353	Homo sapiens
MMDBp0197061	Sulfotransferase 1A3	Enzyme	P0DMM9	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000095	4-Hydroxyphenylacetaldehyde	p-Hydroxyphenylacetic acid	Not Available	VMH	3753983
MMDBr0004157	p-Hydroxyphenylacetic acid	4-Hydroxy-3-Nitrophenylacetate	Not Available	VMH	9586954
MMDBr0007682	p-Hydroxyphenylacetic acid	3,4-Dihydroxybenzeneacetic acid	Not Available	VMH	30371894
MMDBr0008209	p-Hydroxyphenylacetic acid	4-Hydroxyphenylacetyl-CoA	Not Available	VMH	30371894
MMDBr0008232	p-Hydroxyphenylacetic acid	p-Cresol	Not Available	VMH	30371894
MMDBr0010418	4-Hydroxyphenylacetaldehyde	p-Hydroxyphenylacetic acid	aldehyde dehydrogenase 1 family, member A3	VMH	30371894

Multistep Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Reference
MMDBr0012731	L-Tyrosine	Tyramine	Not Available		12089039
MMDBr0012732	Tyramine	p-Hydroxyphenylacetic acid	Not Available		Manually annotated by MiMeDB team
MMDBr0012733	p-Hydroxyphenylacetic acid	p-Cresol	Not Available		11231288
MMDBr0012735	p-Cresol	p-Cresol sulfate	Sulfotransferase 1A1	conjugation; phase-II biotransformation; sulfate-conjugation	Manually annotated by MiMeDB team

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Reference
MMDBr0012738	L-Tyrosine	4-Hydroxyphenylpyruvic acid	Not Available		Manually annotated by MiMeDB team
MMDBr0012739	4-Hydroxyphenylpyruvic acid	p-Hydroxyphenylacetic acid	Not Available		Manually annotated by MiMeDB team
MMDBr0012733	p-Hydroxyphenylacetic acid	p-Cresol	Not Available		11231288
MMDBr0012735	p-Cresol	p-Cresol sulfate	Sulfotransferase 1A1	conjugation; phase-II biotransformation; sulfate-conjugation	Manually annotated by MiMeDB team

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Reference
MMDBr0012738	L-Tyrosine	4-Hydroxyphenylpyruvic acid	Not Available		Manually annotated by MiMeDB team
MMDBr0012740	4-Hydroxyphenylpyruvic acid	Hydroxyphenyllactic acid	Not Available		Manually annotated by MiMeDB team
MMDBr0012742	Hydroxyphenyllactic acid	p-Hydroxyphenylacetic acid	Not Available		Manually annotated by MiMeDB team
MMDBr0012733	p-Hydroxyphenylacetic acid	p-Cresol	Not Available		11231288
MMDBr0012735	p-Cresol	p-Cresol sulfate	Sulfotransferase 1A1	conjugation; phase-II biotransformation; sulfate-conjugation	Manually annotated by MiMeDB team

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Epilepsy	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	7126379
Fumarase deficiency		Association	Human Urine	HMDB	26078636
Lung cancer		Association	Human Urine	HMDB	18953024
Phenylketonuria	Slight Decrease	Association	Human Urine	HMDB	4837567
Schizophrenia		Association	Human Cerebrospinal Fluid (CSF)	HMDB	7000000
Spina bifida	Slight Increase	Association	Human Urine	HMDB	4903899
Eosinophilic esophagitis	Slight Decrease	Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Eosinophilic esophagitis		Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Schizophrenia	decreased	Association	Human CSF	PubMed	7126379
Epilepsy	decreased	Association	Human CSF	PubMed	7126379
Mild cognitive impairment		Association	Human plasma	PubMed	27444566
Parkinson's disease	increased	Association	Human urine	PubMed	25271123
Chronic kidney disease	increased	Association	Human plasma	PubMed	26317986

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Verrucomicrobia	1	Human feces; Human stool; Human ; Human urine	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Proteobacteria	71	Human feces; Human ; Human sputum; Human unknown; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal; Human stool; Human subgingival plaque	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Firmicutes	61	Human stool; Human ; Human feces; Human saliva; Human urine; Human sputum; Human subgingival plaque; Human vaginal fluid; Human supragingival plaque; Goat feces; Sheep feces	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Bacteroidetes	15	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Actinobacteria	12	Human feces	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Deinococcus-thermus	1
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	29291809
Food			FooDB	Phenol Explorer
Food			FooDB	Phenol Explorer
Food	Cocoa products	Cocoa	FooDB	Not Available
Food	Beer	Barley	FooDB	Not Available
Food	Red wine	Wine grape	FooDB	Not Available
Food			FooDB	Phenol Explorer
Food			FooDB	3271892
Food			FooDB	Manually Annotated
Food			FooDB	Phenol Explorer
Food			FooDB	26775950
Food			FooDB	26775950
Food			FooDB	26775950
Food			FooDB	26775950
Plant	Oil	Olea europaea	FooDB	Phenol Explorer
Plant	Fruit	Vaccinium macrocarpon	FooDB	Phenol Explorer
Plant	Fruit	Vaccinium macrocarpon	FooDB	Phenol Explorer
Plant		Olea europaea	FooDB	PhytoHub
Plant	Root	Taraxacum officinale	FooDB	DUKE
Plant		Pleurotus ostreatus	FooDB	DFC codes
Plant	Fruit	Olea europaea	FooDB	DUKE
Plant	Bean	Cocoa	FooDB	Not Available
Plant		American cranberry	FooDB	Not Available
Plant		Oat	FooDB	Not Available
Plant		Corn	FooDB	Not Available
Plant	Fruit	Olea europaea	FooDB	Phenol Explorer
Plant	Fruit	Olea europaea	FooDB	Phenol Explorer
Plant	Seed	Theobroma cacao	FooDB	DUKE
Plant	Fruit	Olea europaea	FooDB	Phenol Explorer
Plant	Fruit	Olea europaea	FooDB	Phenol Explorer
Plant	Plant	Oenothera biennis	FooDB	DUKE
Plant		Agaricus bisporus	FooDB	DFC codes
Plant	Oil	Olea europaea	FooDB	Phenol Explorer

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	1268322
Human Urine	Detected and Quantified	11		3.5	22	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	2702744
Human Urine	Detected and Quantified	47.558	69.108			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Urine	Detected and Quantified	69.108	70.594			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Urine	Detected and Quantified	46.0719	45.329			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Urine	Detected and Quantified	56.475	36.412			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Urine	Detected and Quantified	44.586	28.981			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Urine	Detected and Quantified	44.586	66.136			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Urine	Detected and Quantified	7		2.8	11	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	4903899
Human Urine	Detected and Quantified	25		7	50.5	umol/mmol creatinine	Adult (>18 years old)	Both	Meningomyelocoele	HMDB	4903899
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.31	0.0.03			uM	Adult (>18 years old)	Not Specified	Schizophrenia	HMDB	7126379
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.05	0.007			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	7126379
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.038	0.005			uM	Adult (>18 years old)	Not Specified	Epilepsy	HMDB	7126379
Human Urine	Detected and Quantified	15.3		3.2	180.2	umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	36.7		8.4	142	umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	20.3				umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	31.4		9.7	187.4	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	24.2		8.6	73.2	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	8087979
Human Saliva	Detected and Quantified	7		2	10	uM	Adult (>18 years old)	Both	Normal	HMDB	11997029
Human Urine	Detected but not Quantified						NULL	NULL	Consuming polyphenols described by Phenol-Explorer entry 573	HMDB	12771321
Human Urine	Detected and Quantified	15.3				umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	36.7				umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	20.3				umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	31.4				umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	24.2				umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	14708889
Human Urine	Detected but not Quantified						NULL	NULL	Consuming polyphenols described by Phenol-Explorer entry 573	HMDB	14733499
Human Urine	Detected and Quantified	7.4	4.4			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	15992788
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	17022649
Human Urine	Detected and Quantified	428	164			umol/mmol creatinine	Infant (0-1 year old)	Both	Preterm infants	HMDB	17684421
Human Urine	Detected and Quantified	917	341.8			umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	17684421
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	18085514
Human Feces	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	18502705
Human Urine	Detected and Quantified	16	15			umol/mmol creatinine	Not Specified	Both	Lung cancer	HMDB	18953024
Human Urine	Detected but not Quantified						NULL	NULL	Consuming polyphenols described by Phenol-Explorer entry 573	HMDB	19415668
Human Feces	Detected and Quantified	21.821	8.939			nmol/g wet feces	Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	19573517
Human Blood	Detected but not Quantified						Adult (>18 years old)	Female	Breast cancer	HMDB	19783829
Human Cerebrospinal fluid (csf)	Detected but not Quantified						Adult (>18 years old)	Female	Breast cancer	HMDB	19783829
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Female	Breast cancer	HMDB	19783829
Human Urine	Detected but not Quantified						Adult (>18 years old)	Female	Breast cancer	HMDB	19783829
Human Blood	Detected and Quantified	6.661	0.692			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	42.412	35.919			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	7.911	1			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	6.695	0.555			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	6.5	0.432			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	5.791	0.609			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	6.387	0.586			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	6.346	0.518			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Urine	Detected and Quantified	12.024	1.428			umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Hypertension (mild)	HMDB	20013882
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Hypertension (mild)	HMDB	20013882
Human Urine	Detected but not Quantified						NULL	NULL	Consuming polyphenols described by Phenol-Explorer entry 573	HMDB	20080030
Human Feces	Detected and Quantified	57.181	44.0363			nmol/g wet feces	Not Specified	Not Specified	Normal	HMDB	20669995
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	20669995
Human Feces	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	20809621
Human Feces	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	20809621
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21389975
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	22727327
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Cardiosvacular risk	HMDB	22887155
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22932811
Human Feces	Detected and Quantified	23.53	21.821			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Feces	Detected and Quantified	63.228	88.73			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Feces	Detected and Quantified	26.882	32.797			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Feces	Detected and Quantified	31.0226	50.083			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Urine	Detected and Quantified	6		2.4	9.7	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	5.5		1.4	14.6	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24029555
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	NULL	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Colorectal cancer	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25670064
Human Urine	Detected and Quantified	24.522				umol/mmol creatinine	Infant (0-1 year old)	Male	Fumarase deficiency	HMDB	26078636
Human Urine	Detected and Quantified	<185.774				umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	HMDB	26078636
Human Urine	Detected and Quantified			1.68	101.7	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	26814424
Human Urine	Detected and Quantified			5.8	12	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	27012787
Human Urine	Detected and Quantified			5.2	12	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	27012787
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Colorectal cancer	HMDB	27015276
Human Urine	Detected and Quantified	10.455				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	27273479
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Colorectal Cancer	HMDB	27275383
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected and Quantified	3.714		0.513	31.226	nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	28029051
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Bladder cancer	HMDB	28157703
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	28842642
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Ulcerative colitis	HMDB	28842642
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Crohn disease	HMDB	28842642
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Urine	Detected and Quantified			36	69	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	31506554
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27065191
Human Blood	Detected and Quantified	0.23		0.07	0.39	uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 165-177. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
Human Saliva	Detected and Quantified	25.11	14.59			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human Saliva	Detected and Quantified	2.7	4.48			uM	Adult (>18 years old)	Female	Normal	HMDB	Sugimoto, M., Saruta, J., Matsuki, C. et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles. Metabolomics, 9, 454–463 (2013). https://doi.org/10.1007/s11306-012-0464-y
Human Saliva	Detected and Quantified	8.18	11			uM	Adult (>18 years old)	Male	Normal	HMDB	Sugimoto, M., Saruta, J., Matsuki, C. et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles. Metabolomics, 9, 454–463 (2013). https://doi.org/10.1007/s11306-012-0464-y
Human Urine	Detected and Quantified	9.68				umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	Shaykhutdinov RA, MacInnis GD, Dowlatabadi R, Weljie AM, Vogel HJ. Quantitative analysis of metabolite concentrations in human urine samples using 13C{1H} NMR spectroscopy. Metabolomics. 2009
Human Urine	Detected and Quantified	25.268	17.653			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	30.103	31.073			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	34.998	55.908			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Gastroesophageal reflux disease	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	17.772	12.817			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	18.772	21.602			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.038	0.005			uM	Adult (>18 years old)	Not Specified	Epilepsy	HMDB	7126379
Human Urine	Detected and Quantified	24.522				umol/mmol creatinine	Infant (0-1 year old)	Male	Fumarase deficiency	HMDB	26078636
Human Urine	Detected and Quantified	16.0	15.0			umol/mmol creatinine	Not Specified	Both	Lung cancer	HMDB	18953024
Human Urine	Detected and Quantified	44.586	66.136			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Urine	Detected and Quantified	46.0719	45.329			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Urine	Detected and Quantified	47.558	69.108			umol/mmol creatinine	Children (1-13 years old)	Both	Phenylketonuria	HMDB	4837567
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.31	0.0.03			uM	Adult (>18 years old)	Not Specified	Schizophrenia	HMDB	7000000
Human Urine	Detected and Quantified	25.0		7.0	50.5	umol/mmol creatinine	Adult (>18 years old)	Both	Meningomyelocoele	HMDB	4903899
Human Urine	Detected and Quantified	10.455				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	27273479
Human Urine	Detected and Quantified	15.3				umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	20.3				umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified	20.3				umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	24.2				umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	31.4				umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	36.7				umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	14708889
Human Urine	Detected and Quantified	<185.774				umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	HMDB	26078636
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.05	0.007			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	7126379
Human Urine	Detected and Quantified			1.680	101.700	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	26814424
Human Urine	Detected and Quantified	11		3.5	22	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	2702744
Human Urine	Detected and Quantified	12.024	1.428			umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Urine	Detected and Quantified	15.3		3.2	180.2	umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	HMDB	8087979
Human Feces	Detected and Quantified	21.821	8.939			nmol/g wet feces	Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected and Quantified	23.530	21.821			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Urine	Detected and Quantified	24.2		8.6	73.2	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	8087979
Human Feces	Detected and Quantified	26.882	32.797			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Feces	Detected and Quantified	3.714		0.513	31.226	nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	28029051
Human Feces	Detected and Quantified	31.0226	50.0830			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Urine	Detected and Quantified	31.4		9.7	187.4	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	8087979
Human Urine	Detected and Quantified			36	69	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	31506554
Human Urine	Detected and Quantified	36.7		8.4	142.0	umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	8087979
Human Blood	Detected and Quantified	42.412	35.919			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Urine	Detected and Quantified	44.586	28.981			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Urine	Detected and Quantified			5.2	12	umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	27012787
Human Urine	Detected and Quantified	5.5		1.4	14.6	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Blood	Detected and Quantified	5.791	0.609			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Urine	Detected and Quantified			5.8	12	umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	27012787
Human Urine	Detected and Quantified	56.475	36.412			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Feces	Detected and Quantified	57.181	44.0363			nmol/g wet feces	Not Specified	Not Specified	Normal	HMDB	20669995
Human Urine	Detected and Quantified	6.0		2.4	9.7	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Blood	Detected and Quantified	6.346	0.518			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	6.387	0.586			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	6.5	0.432			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	6.661	0.692			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Blood	Detected and Quantified	6.695	0.555			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Feces	Detected and Quantified	63.228	88.730			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	24010549
Human Urine	Detected and Quantified	69.108	70.594			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	4837567
Human Saliva	Detected and Quantified	7.0		2.0	10.0	uM	Adult (>18 years old)	Both	Normal	HMDB	11997029
Human Urine	Detected and Quantified	7.0		2.8	11.0	umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	4903899
Human Urine	Detected and Quantified	7.4	4.4			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	15992788
Human Blood	Detected and Quantified	7.911	1			uM	Adult (>18 years old)	Male	Normal	HMDB	19812218
Human Urine	Detected and Quantified	917.00	341.8			umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	17684421
Human Urine	Detected and Quantified	18.772	21.602			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	30.103	31.073			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	17.772	12.817			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	25.268	17.653			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	<109.33				umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Blood	Detected and Quantified	0.230		0.070	0.390	uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Urine	Detected and Quantified	9.68				umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	Shaykhutdinov RA, MacInnis GD, Dowlatabadi R, Weljie AM, Vogel HJ. Quantitative analysis of metabolite concentrations in human urine samples using 13C{1H} NMR spectroscopy. Metabolomics. 2009
Human Saliva	Detected and Quantified	2.70	4.48			uM	Adult (>18 years old)	Female	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	8.18	11.0			uM	Adult (>18 years old)	Male	Normal	HMDB	Sugimoto et al. (2013) Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles.
Human Saliva	Detected and Quantified	25.11	14.59			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human Bladder	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Kidney	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22932811
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21389975
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	22727327
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	1268322
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	18085514
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	20669995
Human Feces	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	20809621
Human Feces	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	20809621
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24029555
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25670064
Human Feces	Detected but not Quantified						Infant (0-1 year old)	NULL	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27065191
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	17022649
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	28842642
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Not Specified	Normal	HMDB	18502705
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000020

DrugBank ID

Not Available

Phenol Explorer Compound ID

573

FooDB ID

FDB010534

KNApSAcK ID

Not Available

Chemspider ID

124

KEGG Compound ID

C00642

BioCyc ID

4-HYDROXYPHENYLACETATE

BiGG ID

35599

Wikipedia Link

4-hydroxyphenylacetic_acid

METLIN ID

130

PubChem Compound

127

PDB ID

Not Available

ChEBI ID

18101

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 ]
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 ]
McKibbin B, O'Gorman L, Duckworth T: Catecholamine metabolite excretion in spina bifida. J Clin Pathol. 1969 Nov;22(6):687-9. doi: 10.1136/jcp.22.6.687. [PubMed:4903899 ]
Raw I, Schmidt BJ, Merzel J: Catecholamines and congenital pain insensitivity. Braz J Med Biol Res. 1984;17(3-4):271-9. [PubMed:6085021 ]
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. doi: 10.1136/jnnp.45.7.633. [PubMed:6181210 ]
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. doi: 10.1038/clpt.1983.185. [PubMed:6883916 ]
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. doi: 10.1016/0009-8981(82)90125-5. [PubMed:7116636 ]
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 ]
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. doi: 10.1074/jbc.M009429200. Epub 2001 Jan 4. [PubMed:11152462 ]
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. doi: 10.1016/s0014-5793(02)02659-5. [PubMed:11997029 ]
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 ]
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. doi: 10.1042/BJ20030670. [PubMed:12797864 ]
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. doi: 10.1016/s0003-9969(03)00130-4. [PubMed:12971945 ]
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. doi: 10.1515/CCLM.2003.248. [PubMed:14708889 ]
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. doi: 10.1016/j.freeradbiomed.2004.11.020. [PubMed:15721987 ]
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. doi: 10.1021/jf0404389. [PubMed:15853358 ]
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 ]
Koistinen VM (2019). Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510. University of Eastern Finland.

Showing metabocard for p-Hydroxyphenylacetic acid (MMDBc0000491)

MOL for #<Metabolite:0x00007fdb714f5390>

3D MOL for #<Metabolite:0x00007fdb714f5390>

3D SDF for #<Metabolite:0x00007fdb714f5390>

3D-SDF for #<Metabolite:0x00007fdb714f5390>

PDB for #<Metabolite:0x00007fdb714f5390>

3D PDB for #<Metabolite:0x00007fdb714f5390>

SMILES for #<Metabolite:0x00007fdb714f5390>

INCHI for #<Metabolite:0x00007fdb714f5390>

Structure for #<Metabolite:0x00007fdb714f5390>

3D Structure for #<Metabolite:0x00007fdb714f5390>