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CHEBI:65417 - (+)-aplysinillin

ChEBI IDCHEBI:65417
ChEBI Name(+)-aplysinillin
Stars
DefinitionAn alklaoid obtained from the marine sponge Aplysinella.
Last Modified5 March 2014
DownloadsMolfile
FormulaC23H24Br4N4O8
Net Charge0
Average Mass804.081
Monoisotopic Mass799.83276
SMILESCOC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(=O)[C@H](Br)[C@H]3O)C1)=NO2
InChIInChI=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
InChIKeyONDRQQMSEBCZNC-XXYODPDXSA-N
Species of MetaboliteComponentSourceComments
Aplysinella (ncbitaxon:283412) - PubMed (18401846)
Roles Classification
Biological Roles:
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.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
(+)-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 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)
(+)-aplysinillin (CHEBI:65417) is a α-bromoketone (CHEBI:51843)
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
Citations