MiMeDB: Showing metabocard for Benzo[a]pyrene-7,8-diol (MMDBc0030040)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:51:40 UTC

Update Date

2022-08-31 17:38:57 UTC

MiMeDB ID

MMDBc0030040

Metabolite Identification

Common Name

Benzo[a]pyrene-7,8-diol

Description

Benzo[a]pyrene-7,8-diol is a member of the chemical class known as Pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Benzo[a]pyrene-7,8-dihydrodiol 9,10-epoxide (BPDE), a metabolite of the widespread environmental pollutant benzo[a]pyrene, is a mutagenic in both bacterial and mammalian systems. (PMID 7890605 )

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₁₄O₂

Average Molecular Weight

286.324

Monoisotopic Molecular Weight

286.099379692

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

13345-25-0

SMILES

Not Available

InChI Identifier

InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H

InChI Key

YDXRLMMGARHIIC-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b7695dd588>

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	Human	Unknown

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
Human Feces	Detected but not Quantified									HMDB		details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Showing metabocard for Benzo[a]pyrene-7,8-diol (MMDBc0030040)

MOL for #<Metabolite:0x000055b76bc7cf40>

3D MOL for #<Metabolite:0x000055b76bc7cf40>

3D SDF for #<Metabolite:0x000055b76bc7cf40>

3D-SDF for #<Metabolite:0x000055b76bc7cf40>

PDB for #<Metabolite:0x000055b76bc7cf40>

3D PDB for #<Metabolite:0x000055b76bc7cf40>

SMILES for #<Metabolite:0x000055b76bc7cf40>

INCHI for #<Metabolite:0x000055b76bc7cf40>

Structure for #<Metabolite:0x000055b76bc7cf40>

3D Structure for #<Metabolite:0x000055b76bc7cf40>