CHEBI:22450 - (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one

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ChEBI Name (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one
ChEBI ID CHEBI:22450
ChEBI ASCII Name (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C20H20N2O3
Net Charge 0
Average Mass 336.38440
InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1
InChIKey SZINUGQCTHLQAZ-DQYPLSBCSA-N
SMILES [H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]
Roles Classification
Biological Role(s): mycotoxin
Poisonous substance produced by fungi.
(via cyclopiazonic acid )
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ChEBI Ontology
Outgoing (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one (CHEBI:22450) is a α-cyclopiazonic acids (CHEBI:12336)
(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one (CHEBI:22450) is tautomer of α-cyclopiazonic acid (CHEBI:17734)
Incoming α-cyclopiazonic acid (CHEBI:17734) is tautomer of (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one (CHEBI:22450)
IUPAC Name
(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one
Synonyms Sources
alpha-Cyclopiazonic acid KEGG COMPOUND
cyclopiazonic acid ChemIDplus
Database Link Database
C03032 KEGG COMPOUND
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Registry Numbers Types Sources
18172-33-3 CAS Registry Number KEGG COMPOUND
18172-33-3 CAS Registry Number ChemIDplus
707309 Beilstein Registry Number Beilstein
Last Modified
04 August 2014