MiMeDB: Showing metabocard for 1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene (MMDBc0054130)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:54:32 UTC

Update Date

2022-09-01 02:27:27 UTC

MiMeDB ID

MMDBc0054130

Metabolite Identification

Common Name

1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene

Description

4-[(e)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxyphenol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-[(e)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,2-diol. It is generated by Catechol O-methyltransferase (P21964) enzyme via a catechol-O-methylation-pattern2 reaction. This catechol-O-methylation-pattern2 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₄

Average Molecular Weight

272.3

Monoisotopic Molecular Weight

272.104858995

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+

InChI Key

KQPXJFAYGYIGRU-ONEGZZNKSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene (MMDBc0054130)

MOL for #<Metabolite:0x000055b76deba4e0>

3D MOL for #<Metabolite:0x000055b76deba4e0>

3D SDF for #<Metabolite:0x000055b76deba4e0>

3D-SDF for #<Metabolite:0x000055b76deba4e0>

PDB for #<Metabolite:0x000055b76deba4e0>

3D PDB for #<Metabolite:0x000055b76deba4e0>

SMILES for #<Metabolite:0x000055b76deba4e0>

INCHI for #<Metabolite:0x000055b76deba4e0>

Structure for #<Metabolite:0x000055b76deba4e0>

3D Structure for #<Metabolite:0x000055b76deba4e0>