CHEBI:9519 - thebaine

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ChEBI Name thebaine
ChEBI ID CHEBI:9519
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C19H21NO3
Net Charge 0
Average Mass 311.37498
Monoisotopic Mass 311.152
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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Database Links Databases
C00001924 KNApSAcK
C06173 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
115-37-7 CAS Registry Number ChemIDplus
115-37-7 CAS Registry Number NIST Chemistry WebBook
48337 Beilstein Registry Number Beilstein
6489807 Beilstein Registry Number Beilstein
Citation Waiting for Citations Type Source
20228795 PubMed citation Europe PMC
Last Modified
22 February 2017