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CHEBI:9519 - thebaine

ChEBI IDCHEBI:9519
ChEBI Namethebaine
Stars
Last Modified13 July 2023
DownloadsMolfile
FormulaC19H21NO3
Net Charge0
Average Mass311.381
Monoisotopic Mass311.15214
SMILESCOC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=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
InChIKeyFQXXSQDCDRQNQE-VMDGZTHMSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
ThebaineKEGG COMPOUND
(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9α-methyl-6,8-morphinadienChemIDplus
3-O-methyl-oripavinChemIDplus
paramorphineChemIDplus
4,5α-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadienChemIDplus
(5α)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinanNIST Chemistry WebBook
Manual XrefsDatabases
C06173KEGG COMPOUND
C00001924KNApSAcK
Registry NumbersSources
Beilstein:48337Beilstein
Beilstein:6489807Beilstein
CAS:115-37-7KEGG COMPOUND
CAS:115-37-7NIST Chemistry WebBook
CAS:115-37-7ChemIDplus
Citations