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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

ChEBI IDCHEBI:181349
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
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H42N4O3
Net Charge0
Average Mass650.823
Monoisotopic Mass650.32569
SMILES[H][C@]12C=CC(=O)N3c4ccccc4[C@@]4(C[C@]([H])(C5C=C6[C@@]7([H])C[C@]8([H])N(CC[C@@]89c8ccccc8N(C5=O)[C@@]69[H])C/C7=C/CO)N5C/C(=C/C)[C@]1([H])C[C@]54[H])[C@@]32[H]
InChIInChI=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
InChIKeyAJUAZNUVBAVUAY-INLXSERXSA-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)
(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