MiMeDB: Showing metabocard for styrene oxide (MMDBc0054668)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:23:37 UTC

Update Date

2024-10-07 02:38:32 UTC

Metabolite ID

MMDBc0054668

Metabolite Identification

Common Name

styrene oxide

Description

styrene oxide, also known as epoxystyrene or 1-phenyloxirane, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. styrene oxide is an extremely weak basic (essentially neutral) compound (based on its pKa). An epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Epoxyethyl)benzene	ChEBI
1,2-Epoxy-1-phenylethane	ChEBI
1,2-Epoxyethylbenzene	ChEBI
1-Phenyl-1,2-epoxyethane	ChEBI
1-Phenyloxirane	ChEBI
alpha,beta-Epoxystyrene	ChEBI
Epoxyethylbenzene	ChEBI
Epoxystyrene	ChEBI
Phenethylene oxide	ChEBI
Phenyl oxirane	ChEBI
Phenylethylene oxide	ChEBI
Phenyloxirane	ChEBI
Styrene 7,8-oxide	ChEBI
Styrene epoxide	ChEBI
Styrene-7,8-oxide	ChEBI
Styryl oxide	ChEBI
a,b-Epoxystyrene	Generator
Α,β-epoxystyrene	Generator
Styrene oxide	MeSH
Styrene oxide, (R)-isomer	MeSH, HMDB
Styrene oxide, (S)-isomer	MeSH, HMDB
Styrene oxide, (+-)-isomer	MeSH, HMDB

Molecular Formula

C₈H₈O

Average Mass

120.151

Monoisotopic Mass

120.057514878

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2

InChI Key

AWMVMTVKBNGEAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

epoxide (CHEBI:17907 )
styrene oxide (CPD-13773 )

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

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

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	Proteobacteria	1	Human ; Human subgingival plaque

Exposure Sources

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

External Links

HMDB ID

HMDB0062765

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02083

BioCyc ID

2-Phenyloxirane

BiGG ID

Not Available

Wikipedia Link

Styrene_oxide

METLIN ID

Not Available

PubChem Compound

7276

PDB ID

Not Available

ChEBI ID

17907

Food Biomarker Ontology

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 ]

Showing metabocard for styrene oxide (MMDBc0054668)

MOL for #<Metabolite:0x00007fdb70c80020>

3D MOL for #<Metabolite:0x00007fdb70c80020>

3D SDF for #<Metabolite:0x00007fdb70c80020>

3D-SDF for #<Metabolite:0x00007fdb70c80020>

PDB for #<Metabolite:0x00007fdb70c80020>

3D PDB for #<Metabolite:0x00007fdb70c80020>

SMILES for #<Metabolite:0x00007fdb70c80020>

INCHI for #<Metabolite:0x00007fdb70c80020>

Structure for #<Metabolite:0x00007fdb70c80020>

3D Structure for #<Metabolite:0x00007fdb70c80020>