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CHEBI:65467 - batzelladine B

ChEBI IDCHEBI:65467
ChEBI Namebatzelladine B
Stars
DefinitionA carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity.
Last Modified28 September 2015
DownloadsMolfile
FormulaC40H67N9O4
Net Charge0
Average Mass738.035
Monoisotopic Mass737.53160
SMILES[H][C@]12CC[C@]3([H])C(C(=O)OCCCCCCCCCC4NC(=N)N5CCCC5=C4C(=O)OCCCCNC(=N)N)=C(C)N=C(N[C@H](CCCCCCC)C1)N23
InChIInChI=1S/C40H67N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h29-31,33H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t29-,30+,31?,33-/m1/s1
InChIKeyCFRXQGXKLCOKGG-BNKKYZKKSA-N
Species of MetaboliteComponentSourceComments
Batzella (ITIS:659394) - DOI (10.1021/jo00110a021)
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
anti-HIV-1 agent  An anti-HIV agent that destroys or inhibits the replication of HIV-1, the more infective and more virulent of the two types of HIV virus.
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)
batzelladine B (CHEBI:65467) has role anti-HIV-1 agent (CHEBI:64947)
batzelladine B (CHEBI:65467) has role metabolite (CHEBI:25212)
batzelladine B (CHEBI:65467) is a alkaloid (CHEBI:22315)
batzelladine B (CHEBI:65467) is a carboxylic ester (CHEBI:33308)
batzelladine B (CHEBI:65467) is a guanidines (CHEBI:24436)
batzelladine B (CHEBI:65467) is a organic heterotricyclic compound (CHEBI:26979)
batzelladine B (CHEBI:65467) is a pyrrolopyrimidine (CHEBI:38670)
batzelladine B (CHEBI:65467) is a triazaacenaphthylene (CHEBI:88047)
IUPAC Name 
9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
Synonym  Source
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,2a,6,7,8,8a-hexahydro-4-methyl-, 9-(4-((4-((aminoiminomethyl)amino)butoxy)carbonyl)-1,2,3,5,6,7-hexahydro-1-iminopyrrolo(1,2-c)pyrimidin-3-yl)nonyl ester, (7S)-ChemIDplus
Registry NumbersSources
CAS:161503-23-7ChemIDplus
Citations