MiMeDB: Showing metabocard for (1R,2S)-Naphthalene 1,2-oxide (MMDBc0029942)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:47:44 UTC

Update Date

2022-08-31 17:37:49 UTC

Metabolite ID

MMDBc0029942

Metabolite Identification

Common Name

(1R,2S)-Naphthalene 1,2-oxide

Description

(1r,2s)-naphthalene 1,2-oxide belongs to the class of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Epoxy-1,2-dihydro-naphthalene	ChEBI
1,2-Epoxy-1,2-dihydronaphthalene	ChEBI
Naphthalene 1,2-epoxide	ChEBI
Naphthalene-1,2-oxide	ChEBI
(1R,2S)-Naphthalene 1,2-oxide	HMDB
(1R,2S)-Naphthalene epoxide	HMDB
(1S,2R)-Naphthalene epoxide	HMDB
Naphthalene oxide	MeSH

Molecular Formula

C₁₀H₈O

Average Mass

144.1699

Monoisotopic Mass

144.057514878

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

73136-20-6

SMILES

Not Available

InChI Identifier

InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H

InChI Key

XQIJIALOJPIKGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

arene epoxide (CHEBI:52431 )

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

Cytoplasm
Extracellular

Biospecimen Locations

Feces

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
MMDBp0192428	Glutathione S-transferase Mu 2	Enzyme	P28161	Homo_sapiens
MMDBp0192431	Glutathione S-transferase Mu 1	Enzyme	P09488	Homo_sapiens
MMDBp0192433	Glutathione S-transferase kappa 1	Enzyme	Q9Y2Q3	Homo_sapiens
MMDBp0192434	Microsomal glutathione S-transferase 3	Enzyme	O14880	Homo_sapiens
MMDBp0192435	Glutathione S-transferase Mu 3	Enzyme	P21266	Homo_sapiens
MMDBp0192436	Glutathione S-transferase A1	Enzyme	P08263	Homo_sapiens
MMDBp0192438	Microsomal glutathione S-transferase 1	Enzyme	P10620	Homo_sapiens
MMDBp0192439	Glutathione S-transferase Mu 4	Enzyme	Q03013	Homo_sapiens
MMDBp0192440	Glutathione S-transferase Mu 5	Enzyme	P46439	Homo_sapiens
MMDBp0192441	Microsomal glutathione S-transferase 2	Enzyme	Q99735	Homo_sapiens
MMDBp0192442	Glutathione S-transferase omega-1	Enzyme	P78417	Homo_sapiens
MMDBp0192443	Glutathione S-transferase A5	Enzyme	Q7RTV2	Homo_sapiens
MMDBp0192444	Glutathione S-transferase A2	Enzyme	P09210	Homo_sapiens
MMDBp0192446	Glutathione S-transferase A3	Enzyme	Q16772	Homo_sapiens
MMDBp0192447	Glutathione S-transferase A4	Enzyme	O15217	Homo_sapiens
MMDBp0192451	Glutathione S-transferase omega-2	Enzyme	Q9H4Y5	Homo_sapiens
MMDBp0192452	Glutathione S-transferase theta-1	Unknown	P30711	Homo_sapiens
MMDBp0192454	Glutathione S-transferase P	Enzyme	P09211	Homo_sapiens
MMDBp0193265	Epoxide hydrolase 1	Enzyme	P07099	Homo_sapiens
MMDBp0196825	Glutathione S-transferase theta-2B	Unknown	P0CG30

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

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 Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006215

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023839

KNApSAcK ID

Not Available

Chemspider ID

97165

KEGG Compound ID

Not Available

BioCyc ID

CPD-20311

BiGG ID

2299951

Wikipedia Link

Benzo(a)pyrene

METLIN ID

Not Available

PubChem Compound

108063

PDB ID

Not Available

ChEBI ID

52431

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Chang JH, Kochansky CJ, Shou M: The role of P-glycoprotein in the bioactivation of raloxifene. Drug Metab Dispos. 2006 Dec;34(12):2073-8. doi: 10.1124/dmd.106.012179. Epub 2006 Sep 7. [PubMed:16959878 ]

Showing metabocard for (1R,2S)-Naphthalene 1,2-oxide (MMDBc0029942)

MOL for #<Metabolite:0x00007f12412e11c0>

3D MOL for #<Metabolite:0x00007f12412e11c0>

3D SDF for #<Metabolite:0x00007f12412e11c0>

3D-SDF for #<Metabolite:0x00007f12412e11c0>

PDB for #<Metabolite:0x00007f12412e11c0>

3D PDB for #<Metabolite:0x00007f12412e11c0>

SMILES for #<Metabolite:0x00007f12412e11c0>

INCHI for #<Metabolite:0x00007f12412e11c0>

Structure for #<Metabolite:0x00007f12412e11c0>

3D Structure for #<Metabolite:0x00007f12412e11c0>