11,12-epoxy-3-methylcholanthrene (CHEBI:142244)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	11,12-epoxy-3-methylcholanthrene

ChEBI ID	CHEBI:142244

Definition	An organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

more structures >>

Formula

C21H16O

Net Charge

Average Mass

284.352

Monoisotopic Mass

284.12012

InChI

InChI=1S/C21H16O/c1-11-6-7-12-10-17-14-4-2-3-5-15(14)20-21(22-20)19(17)16-9-8-13(11)18(12)16/h2-7,10,20-21H,8-9H2,1H3

InChIKey

LFYCWMXAEDCADG-UHFFFAOYSA-N

SMILES

C=12C3=C(C=4C=CC=CC4C5C3O5)C=C6C1C(=C(C=C6)C)CC2

Roles Classification
Biological Role(s):	mutagen An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution.

ChEBI Ontology
Outgoing	11,12-epoxy-3-methylcholanthrene (CHEBI:142244) has functional parent 3-methylcholanthrene (CHEBI:34342) 11,12-epoxy-3-methylcholanthrene (CHEBI:142244) has role mutagen (CHEBI:25435) 11,12-epoxy-3-methylcholanthrene (CHEBI:142244) is a epoxide (CHEBI:32955) 11,12-epoxy-3-methylcholanthrene (CHEBI:142244) is a organic heterohexacyclic compound (CHEBI:51914)

IUPAC Name

9-methyl-1a,10,11,11c-tetrahydrocyclopenta[7,8]tetrapheno[5,6-b]oxirene

Synonyms	Sources
11,12-dihydro-11,12-epoxy-3-methylcholanthrene	ChemIDplus
11,12-epoxy-11,12-dihydro-3-methylcholanthrene	ChEBI
11,12-epoxy-3-methyl-1,2,11,12-tetrahydro-benzo[j]aceanthrylene	ChEBI
1a,10,11,11c-tetrahydro-9-methylbenz[7,8]aceanthryleno[9,10-b]oxirene	NIST Chemistry WebBook
3-methylcholanthrene-11,12-epoxide	ChemIDplus
9-methyl-1a,10,11,11c-tetrahydrobenzo[7,8]aceanthryleno[10,9-b]oxirene	IUPAC

Citation	Type	Source
5938646	PubMed citation	Europe PMC

Last Modified

18 September 2018