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thebaine (CHEBI:9519)

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ChEBI Name thebaine
ChEBI ID CHEBI:9519
Last Modified 17 October 2009
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:526637
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InChI
InChI=1/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
InChIKey=FQXXSQDCDRQNQE-VMDGZTHMBG
SMILES
COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45
Formula Source
C19H21NO3 KEGG COMPOUND
Charge 0
Mass 311.37498
ChEBI Ontology
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Outgoing thebaine (CHEBI:9519) is a morphinane alkaloid (CHEBI:25418)
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
C06173 KEGG COMPOUND
526637 ChEMBL
Registry Numbers Types Sources
115-37-7 CAS Registry Number KEGG COMPOUND
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
17616524 PubMed citation ChEMBL

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