loading...| Preferred Name |
batzelladine A |
| Synonyms |
9-{(3R)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate |
| Definitions |
A carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-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. |
| ID |
http://purl.obolibrary.org/obo/CHEBI_65466 |
| charge |
0 |
| database_cross_reference |
CAS:147664-18-4 PMID:11388864 |
| definition |
A carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-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. |
| formula |
C42H73N9O4 |
| has role | |
| has_exact_synonym |
9-{(3R)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate |
| has_obo_namespace |
chebi_ontology |
| id |
CHEBI:65466 |
| in_subset | |
| inchi |
InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1 |
| inchikey |
WZGMBJKFYVONHF-LJQXCJTBSA-N |
| label |
batzelladine A |
| mass |
768.08690 |
| monoisotopicmass |
767.57855 |
| notation |
CHEBI:65466 |
| prefLabel |
batzelladine A |
| smiles |
[H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N |
| treeView |
http://purl.obolibrary.org/obo/CHEBI_38670 http://purl.obolibrary.org/obo/CHEBI_33308 http://purl.obolibrary.org/obo/CHEBI_22315 http://purl.obolibrary.org/obo/CHEBI_24436 |
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_38670 http://purl.obolibrary.org/obo/CHEBI_33308 http://purl.obolibrary.org/obo/CHEBI_22315 http://purl.obolibrary.org/obo/CHEBI_24436 |
| Delete | Mapping To | Ontology | Source |
|---|---|---|---|
| http://purl.bioontology.org/ontology/MESH/C438977 | Medical Subject Headings / 医学主题词表 | LOOM |