CHEBI:65417 - (+)-aplysinillin

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ChEBI Name (+)-aplysinillin
ChEBI ID CHEBI:65417
Definition An alklaoid obtained from the marine sponge Aplysinella.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C23H24Br4N4O8
Net Charge 0
Average Mass 804.07500
Monoisotopic Mass 799.83277
InChI InChI=1S/C23H24Br4N4O8/c1-37-17-11(25)7-23(19(34)15(17)27)9-13(31-39-23)21(36)29-5-3-2-4-28-20(35)12-8-22(38-30-12)6-10(24)16(32)14(26)18(22)33/h6-7,14,18-19,33-34H,2-5,8-9H2,1H3,(H,28,35)(H,29,36)/t14-,18+,19-,22-,23+/m0/s1
InChIKey ONDRQQMSEBCZNC-XXYODPDXSA-N
SMILES COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br
Metabolite of Species Details
Aplysinella (NCBI:txid283412) See: PubMed
Roles Classification
Biological Role(s): marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (+)-aplysinillin (CHEBI:65417) has functional parent N-substituted putrescine (CHEBI:26406)
(+)-aplysinillin (CHEBI:65417) has role antineoplastic agent (CHEBI:35610)
(+)-aplysinillin (CHEBI:65417) has role marine metabolite (CHEBI:76507)
(+)-aplysinillin (CHEBI:65417) is a α-bromoketone (CHEBI:51843)
(+)-aplysinillin (CHEBI:65417) is a alkaloid (CHEBI:22315)
(+)-aplysinillin (CHEBI:65417) is a ether (CHEBI:25698)
(+)-aplysinillin (CHEBI:65417) is a methylium (CHEBI:29437)
(+)-aplysinillin (CHEBI:65417) is a monocarboxylic acid amide (CHEBI:29347)
(+)-aplysinillin (CHEBI:65417) is a secondary alcohol (CHEBI:35681)
(+)-aplysinillin (CHEBI:65417) is a spiro compound (CHEBI:33599)
IUPAC Name
(5S,10R)-7,9-dibromo-N-[4-({[(5R,9R,10S)-7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]carbonyl}amino)butyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
Citation Waiting for Citations Type Source
18401846 PubMed citation Europe PMC
Last Modified
05 March 2014