MiMeDB: Showing metabocard for p-Cresol sulfate (MMDBc0000002)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:04 UTC

Update Date

2024-04-30 19:32:27 UTC

Metabolite ID

MMDBc0000002

Metabolite Identification

Common Name

p-Cresol sulfate

Description

p-Cresol sulfate is a microbial metabolite that is found in urine and likely derives from secondary metabolism of p-cresol. It appears to be elevated in the urine of individuals with progressive multiple sclerosis (PMID:10775436 ). p-Cresol sulfate is the major component of urinary MBPLM (myelin basic protein-like material). p-Cresol sulfate is a small protein-bound molecule that is poorly cleared with dialysis. It has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821 ). Uremic toxins include other low-molecular-weight compounds such as indoxyl sulfate, 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid, and asymmetric dimethylarginine (PMID:18941347 ). It has also been linked to cardiovascular disease and oxidative injury. Higher levels are associated with overgrowth of intestinal bacteria from Clostridia species, including C. difficile. p-Cresol is generated by the partial breakdown of tyrosine and phenylalanine by a wide range of intestinal obligate or facultative anaerobes, including the genera Bacteroides, Lactobacillus, Enterobacter, Bifidobacterium, and especially Clostridium (PMID:2394806 ).

Structure

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

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0    8669.9598668.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.6248668.114   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.2908668.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.9568668.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8665.9568666.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.2908665.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8668.6248666.574   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8661.9408665.802   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0    8663.2818666.578   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0    8664.0498667.913   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8662.5088667.913   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8664.6198665.802   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    3    7    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    9                                                            
CONECT    9   10   11   12    8                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Synonyms

Value	Source
4-Cresol sulfate	ChEBI
Sulfuric acid mono-p-tolyl ester	ChEBI
4-Cresol sulfuric acid	Generator
4-Cresol sulphate	Generator
4-Cresol sulphuric acid	Generator
Sulfate mono-p-tolyl ester	Generator
Sulphate mono-p-tolyl ester	Generator
Sulphuric acid mono-p-tolyl ester	Generator
p-Cresol sulfuric acid	Generator
p-Cresol sulphate	Generator
p-Cresol sulphuric acid	Generator
mono(4-Methylphenyl) sulfate	HMDB
p-Cresyl sulfate	HMDB
p-Cresyl sulphate	HMDB
p-Cresyl-sulfate	HMDB
p-Cresyl-sulphate	HMDB
p-Cresylsulfate	HMDB
p-Cresylsulphate	HMDB
p-Tolyl sulfate (6ci,7ci)	HMDB
p-Tolyl sulphate (6ci,7ci)	HMDB
Para-cresol sulfate	HMDB
Para-cresol sulphate	HMDB
Sulfuric acid mono(p-tolyl) ester (8ci)	HMDB
Sulfuric acid, mono(4-methylphenyl) ester	HMDB

Molecular Formula

C₇H₈O₄S

Average Mass

188.201

Monoisotopic Mass

188.014329434

IUPAC Name

(4-methylphenyl)oxidanesulfonic acid

Traditional Name

(4-methylphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

InChI Key

WGNAKZGUSRVWRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Toluene
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aryl sulfate (CHEBI:82914 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	1.71	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.07 m³·mol⁻¹	ChemAxon
Polarizability	17.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004m-7970000000-1d52a5deeb555385dd84	2018-05-25	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004m-7970000000-1d52a5deeb555385dd84	2018-05-25	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-5900000000-a697bdc119a940cbfd87	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-053r-8900000000-d93b8dfbd273b034801f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-11570a4a776bcf5ec9c3	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-7338e81b9250096b6fc5	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004r-9800000000-ac89c33600013a77c141	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-9b2c2e9cce622bbce4d0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1900000000-9e92c57df7e82ededa95	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9200000000-e8e0a9477934a6c4a93c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-7983b119ea08e1ce64db	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-956ac4acd6542c4e75d1	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-2dae39fab819632545a9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-c3c2c7c1b4570035b39f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-d79f4e77126c3cf9ae26	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ae3f3f10d7ec0a17d107	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-1a8286d1aadcdc168ec6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-1a8286d1aadcdc168ec6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05o0-9400000000-b79e09b3601b2f9c758d	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2021-10-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2021-10-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2021-10-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2021-10-10	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Feces
Placenta
Saliva
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000001	Phosphoadenosine phosphosulfate	Adenosine 3',5'-diphosphate	sulfotransferase family, cytosolic, 1A, phenol-preferring, member 1		VMH	19667173 22306194

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
Uremia	Increased	Association	Human Blood	HMDB	22626821
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)
Mild cognitive impairment	increased	Animal_model		PubMed	32932690
Anxiolytic		Association	Human Blood	PubMed	28146081
Depressant		Association	Human Blood	PubMed	28146081
Mild cognitive impairment		Association	Human Blood	PubMed	28146081
Promotes kidney damage		Association	Human Blood	PubMed	28146081
Promotes heart damage		Association	Human Blood	PubMed	28146081
Liver damage		Association	Human Blood	PubMed	28146081
Promotes nerve/brain damage		Association	Human Blood	PubMed	28146081
Atherogenic		Association	Human Blood	PubMed	28146081
Chronic kidney disease		Association		PubMed	12675874
Uremic toxin				PubMed	12675874
Aging	Increased	Association	Human Urine	PubMed	23483888
Aging	Increased	Association	Human Urine	PubMed	23701591
Chronic kidney disease	Increased	Association	Human Plasma	PubMed	26317986
Chronic kidney disease		Association		PubMed	28146081
Parkinson's disease	increased	Association	Human Serum	PubMed	32357258
Uremic toxin				PubMed	12675874
Pro-inflammatory		Cell culture	Renal tubular cells	PubMed	22610984
Pro-inflammatory		Cell culture	renal tubular cells	PubMed	22610984
Ros production		Cell culture	Renal tubular cells	PubMed	29474405
Ros production	induces	Cell culture	renal tubular cells	PubMed	29474405
Uremic toxin				PubMed	12675874
Pro-inflammatory		Cell culture	Renal tubular cells	PubMed	22610984
Ros production		Cell culture	Renal tubular cells	PubMed	29474405
Uremic toxin				PubMed	12675874

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	Firmicutes	6	Human ; Human feces; Human stool; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen
Archaea	Euryarchaeota	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Data Source	Reference
Food	Food, diet (phenylalanine-containing foods)	PubMed	31437929
Food	Food, diet (tyrosine-containing foods)	PubMed	31437929
Industrial exposure	Benzene; diesel	PubMed	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	261	75.5			uM	Adult (>18 years old)	Both	Hemodialysis	HMDB	18045861
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Crohn's disease	HMDB	19491857
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 Blood	Detected and Quantified	217.85	69.08			uM	Adult (>18 years old)	Both	uremia	HMDB	22626821
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22827565
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22932811
Human Urine	Detected and Quantified	1.3		0.3	5.5	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
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	Colorectal cancer	HMDB	27015276
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 but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Blood	Detected and Quantified	40.91	22.85			uM	Adult (>18 years old)	Both	Parkinson's disease with motor fluctuation	HMDB	31726035
Human Blood	Detected and Quantified	27.099	13.28			uM	Adult (>18 years old)	Both	Normal	HMDB	31726035
Human Blood	Detected and Quantified	21.79	7.44			uM	Adult (>18 years old)	Both	Parkinson's disease without motor fluctuation	HMDB	31726035
Human Blood	Detected and Quantified	35.6	22.32			uM	Adult (>18 years old)	Both	Parkinson's disease	HMDB	31726035
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.6	0.5			uM	Adult (>18 years old)	Both	Parkinson's disease with motor fluctuation	HMDB	31726035
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.12	0.12			uM	Adult (>18 years old)	Both	Normal	HMDB	31726035
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.16	0.11			uM	Adult (>18 years old)	Both	Parkinson's disease without motor fluctuation	HMDB	31726035
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.32	0.53			uM	Adult (>18 years old)	Both	Parkinson's disease	HMDB	31726035
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Saliva	Detected and Quantified	14.22	6.23			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human Urine	Detected and Quantified	1.104				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 Blood	Detected and Quantified	261.0	75.5			uM	Adult (>18 years old)	Both	Hemodialysis	HMDB	18045861
Human Blood	Detected and Quantified	217.85	69.08			uM	Adult (>18 years old)	Both	uremia	HMDB	22626821
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.12	0.12			uM	Adult (>18 years old)	Both	Normal	HMDB	31726035
Human Urine	Detected and Quantified	1.3		0.3	5.5	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Blood	Detected and Quantified	27.099	13.28			uM	Adult (>18 years old)	Both	Normal	HMDB	31726035
Human Urine	Detected and Quantified	1.104				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 Saliva	Detected and Quantified	14.22	6.23			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22827565
Human Urine	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22932811
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 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)	Both	Normal	HMDB	29808030
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0011635

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028333

KNApSAcK ID

C00052378

Chemspider ID

3806481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4615423

PDB ID

Not Available

ChEBI ID

82914

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Cao L, Kirk MC, Coward LU, Jackson P, Whitaker JN: p-Cresol sulfate is the dominant component of urinary myelin basic protein like material. Arch Biochem Biophys. 2000 May 1;377(1):9-21. doi: 10.1006/abbi.2000.1764. [PubMed:10775436 ]
Raff AC, Meyer TW, Hostetter TH: New insights into uremic toxicity. Curr Opin Nephrol Hypertens. 2008 Nov;17(6):560-5. doi: 10.1097/MNH.0b013e32830f45b6. [PubMed:18941347 ]
Sivsammye G, Sims HV: Presumptive identification of Clostridium difficile by detection of p-cresol in prepared peptone yeast glucose broth supplemented with p-hydroxyphenylacetic acid. J Clin Microbiol. 1990 Aug;28(8):1851-3. doi: 10.1128/jcm.28.8.1851-1853.1990. [PubMed:2394806 ]
Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for p-Cresol sulfate (MMDBc0000002)

MOL for #<Metabolite:0x00007feca650a740>

3D MOL for #<Metabolite:0x00007feca650a740>

3D SDF for #<Metabolite:0x00007feca650a740>

3D-SDF for #<Metabolite:0x00007feca650a740>

PDB for #<Metabolite:0x00007feca650a740>

3D PDB for #<Metabolite:0x00007feca650a740>

SMILES for #<Metabolite:0x00007feca650a740>

INCHI for #<Metabolite:0x00007feca650a740>

Structure for #<Metabolite:0x00007feca650a740>

3D Structure for #<Metabolite:0x00007feca650a740>