MiMeDB: Showing metabocard for 4-Vinylguaiacol (MMDBc0033586)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:54:41 UTC

Update Date

2022-08-31 22:36:53 UTC

Metabolite ID

MMDBc0033586

Metabolite Identification

Common Name

4-Vinylguaiacol

Description

4-Vinylguaiacol is a vinylphenol, a type of pyranoanthocyanin. 4-Vinylguaiacol is produced by enzymatic decarboxylation of the grape compound ferulic acid by certain strains of S. cerevisiae. Vinylphenols then spontaneously condensate with grape anthocyanins (mainly malvidin-3-O-glucoside) to form pigments important for the color of ageing wine. 4-Vinylguaiacol is also found in beers and is responsible for a pungent clove-like aroma. [PMID: 17303275 ]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₉H₁₀O₂

Average Mass

150.1745

Monoisotopic Mass

150.068079564

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

7786-61-0

SMILES

Not Available

InChI Identifier

InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

InChI Key

YOMSJEATGXXYPX-UHFFFAOYSA-N

Chemical Taxonomy

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

Membrane

Biospecimen Locations

Blood
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
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo_sapiens
MMDBp0197061	Sulfotransferase 1A3	Enzyme	P0DMM9	Homo_sapiens

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
Eukaryota/Fungi	Ascomycota	4	Human feces	Unknown
Bacteria	Firmicutes	1	Human feces

Exposure Sources

Food Exposures

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 Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22284503
Human	Detected but not Quantified									HMDB

External Links

Not Available

General References

Wagenstaller M, Buettner A: Quantitative determination of common urinary odorants and their glucuronide conjugates in human urine. Metabolites. 2013 Aug 7;3(3):637-57. doi: 10.3390/metabo3030637. [PubMed:24958143 ]

Showing metabocard for 4-Vinylguaiacol (MMDBc0033586)

MOL for #<Metabolite:0x00007f12410f1e00>

3D MOL for #<Metabolite:0x00007f12410f1e00>

3D SDF for #<Metabolite:0x00007f12410f1e00>

3D-SDF for #<Metabolite:0x00007f12410f1e00>

PDB for #<Metabolite:0x00007f12410f1e00>

3D PDB for #<Metabolite:0x00007f12410f1e00>

SMILES for #<Metabolite:0x00007f12410f1e00>

INCHI for #<Metabolite:0x00007f12410f1e00>

Structure for #<Metabolite:0x00007f12410f1e00>

3D Structure for #<Metabolite:0x00007f12410f1e00>