MiMeDB: Showing metabocard for Methyl-4-hydroxybenzoate sulfate (MMDBc0000713)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:53:20 UTC

Update Date

2022-08-31 06:11:29 UTC

Metabolite ID

MMDBc0000713

Metabolite Identification

Common Name

Methyl-4-hydroxybenzoate sulfate

Description

Methyl-4-hydroxybenzoate sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Methyl-4-hydroxybenzoate sulfate has been identified in the human placenta (PMID: 32033212 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl-4-hydroxybenzoate sulphate	Generator
Methyl-4-hydroxybenzoic acid sulfuric acid	Generator
Methyl-4-hydroxybenzoic acid sulphuric acid	Generator
Methyl-4-hydroxybenzoate O-sulphate	HMDB
Methyl-4-hydroxybenzoic acid O-sulfuric acid	HMDB
Methyl-4-hydroxybenzoic acid O-sulphuric acid	HMDB
Methyl-4-hydroxybenzoate O-sulfate	HMDB
Methyl-4-hydroxybenzoate monosulfate	HMDB
Methyl-4-hydroxybenzoate monosulphate	HMDB
Methyl-4-hydroxybenzoate sulfate	ChEBI

Molecular Formula

C₈H₈O₆S

Average Mass

232.21

Monoisotopic Mass

232.004159152

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

InChI Key

IBEAHXYYSZWGED-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
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Placenta

Tissue Locations

Placenta

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	373	Human ; Human feces; Cattle ; Pig ; Human pleural fluid plaque	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Proteobacteria	174	Human feces; Human ; Pig ; Human unknown; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human sputum	Metabolic reconstruction
Bacteria	Bacteroidetes	116	Human feces; Human ; Human appendix biopsy	Metabolic reconstruction
Bacteria	Actinobacteria	119	Human feces; Human ; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque	Metabolic reconstruction
Bacteria	Fusobacteria	19	Human ; Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5	Human ; Human feces; Cattle	Metabolic reconstruction
Bacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1	Human feces	Metabolic reconstruction
Bacteria	Candidatus Melainabacteria	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0168668

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58170412

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122164837

PDB ID

Not Available

ChEBI ID

133532

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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 Methyl-4-hydroxybenzoate sulfate (MMDBc0000713)

MOL for #<Metabolite:0x0000560be2144e40>

3D MOL for #<Metabolite:0x0000560be2144e40>

3D SDF for #<Metabolite:0x0000560be2144e40>

3D-SDF for #<Metabolite:0x0000560be2144e40>

PDB for #<Metabolite:0x0000560be2144e40>

3D PDB for #<Metabolite:0x0000560be2144e40>

SMILES for #<Metabolite:0x0000560be2144e40>

INCHI for #<Metabolite:0x0000560be2144e40>

Structure for #<Metabolite:0x0000560be2144e40>

3D Structure for #<Metabolite:0x0000560be2144e40>