CHEBI:181349 - (1R,13S,14E,19S,21S)-10-[(1R,12S,13R,14E,17R,19S,21S)-14-Ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one

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ChEBI Name (1R,13S,14E,19S,21S)-10-[(1R,12S,13R,14E,17R,19S,21S)-14-Ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
ChEBI ID CHEBI:181349
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C42H42N4O3
Net Charge 0
Average Mass 650.823
Monoisotopic Mass 650.32569
InChI InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-13,17,25-27,29,34-36,38-39,47H,14-16,18-22H2,1H3/b23-2-,24-13-/t25-,26-,27-,29?,34+,35-,36-,38-,39-,41+,42+/m0/s1
InChIKey AJUAZNUVBAVUAY-INLXSERXSA-N
SMILES O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)C\C(\[C@@](C3=CC1[C@@]6(N7[C@@]8([C@@]9([C@]%10(N(C=%11C9=CC=CC%11)C(=O)C=C[C@]%10([C@@](C8)(/C(/C7)=C\C)[H])[H])[H])C6)[H])[H])(C5)[H])=C\CO)[H])C=%12C2=CC=CC%12)[H]
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 (1R,13S,14E,19S,21S)-10-[(1R,12S,13R,14E,17R,19S,21S)-14-Ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one (CHEBI:181349) is a alkaloid (CHEBI:22315)
IUPAC Name
(1R,13S,14E,19S,21S)-10-[(1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one