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CHEBI:30614 - benzo[a]pyrene diol epoxide I

ChEBI IDCHEBI:30614
ChEBI Namebenzo[a]pyrene diol epoxide I
Stars
ASCII Namebenzo[a]pyrene diol epoxide I
Last Modified14 June 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H14O3
Net Charge0
Average Mass302.329
Monoisotopic Mass302.09429
SMILESOC1c2cc3ccc4cccc5ccc(c2C2OC2C1O)c3c45
InChIInChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H
InChIKeyDQEPMTIXHXSFOR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Apis cerana (ncbitaxon:7461) - MetaboLights (MTBLS379)
Roles Classification
Biological Role:
intercalator  A role played by a chemical agent which exhibits the capability of occupying space between DNA base pairs due to particular properties in size, shape and charge. Intercalation of chemical compounds in DNA helix can result in replication errors (shift, mutation) or DNA damages.
ChEBI Ontology
Outgoing Relation(s)
benzo[a]pyrene diol epoxide I (CHEBI:30614) has parent hydride benzo[a]pyrene (CHEBI:29865)
benzo[a]pyrene diol epoxide I (CHEBI:30614) has role intercalator (CHEBI:24853)
benzo[a]pyrene diol epoxide I (CHEBI:30614) is a epoxide (CHEBI:32955)
IUPAC Names 
7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol
7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol
Synonyms  Source
benzo(a)pyrene diolepoxide IChemIDplus
BPDEChemIDplus
Benzo(a)pyrene diol epoxideChemIDplus
BP 7,8-Diol-9,10-epoxide 2ChemIDplus
7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxideKEGG COMPOUND
benzo[a]pyrene-7,8-dihydrodiol-9,10-oxideChEBI
Manual XrefsDatabases
C14853KEGG COMPOUND
Registry NumbersSources
Beilstein:1353131Beilstein
CAS:58917-67-2ChemIDplus
CAS:55097-80-8KEGG COMPOUND