thebaine (CHEBI:9519)

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ChEBI Name	thebaine

ChEBI ID	CHEBI:9519

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

Supplier Information

Download	Molfile XML SDF

Formula

C19H21NO3

Net Charge

Average Mass

311.37498

Monoisotopic Mass

311.15214

InChI

InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

InChIKey

FQXXSQDCDRQNQE-VMDGZTHMSA-N

SMILES

COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via alkaloid )

ChEBI Ontology
Outgoing	thebaine (CHEBI:9519) has functional parent oripavine (CHEBI:7782) thebaine (CHEBI:9519) is a morphinane alkaloid (CHEBI:25418) thebaine (CHEBI:9519) is a organic heteropentacyclic compound (CHEBI:38164) thebaine (CHEBI:9519) is conjugate base of thebaine(1+) (CHEBI:59953)

Incoming	oxycodone (CHEBI:7852) has functional parent thebaine (CHEBI:9519) thebaine(1+) (CHEBI:59953) is conjugate acid of thebaine (CHEBI:9519)

IUPAC Name

3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5α-epoxymorphinan

Synonyms	Sources
(5α)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan	NIST Chemistry WebBook
(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9α-methyl-6,8-morphinadien	ChemIDplus
3-O-methyl-oripavin	ChemIDplus
4,5α-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien	ChemIDplus
paramorphine	ChemIDplus
Thebaine	KEGG COMPOUND

Citation	Type	Source
20228795	PubMed citation	Europe PMC

Last Modified

13 July 2023