{"id":32291,"npaid":"NPA032291","original_name":"Actinospirol B","mol_formula":"C17H9BrO7","mol_weight":"405.1560","exact_mass":"403.9532","inchikey":"NPDRNVRLCFOBNU-KRWDZBQOSA-N","smiles":"CC1=CC(O)=C2C(=O)O[C@@]3(OC4=CC=CC(C(=O)O)=C4C3=O)C2=C1Br","cluster_id":9399,"node_id":6299,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H9BrO7/c1-6-5-8(19)11-12(13(6)18)17(25-16(11)23)14(20)10-7(15(21)22)3-2-4-9(10)24-17/h2-5,19H,1H3,(H,21,22)/t17-/m0/s1","m_plus_h":"404.9605","m_plus_na":"426.9424","origin_reference":{"doi":"10.1021/acs.orglett.0c00601","pmid":32193935,"authors":"Guo, Huijuan; Schwitalla, Jan W; Benndorf, René; Baunach, Martin; Steinbeck, Christoph; Görls, Helmar; de Beer, Z Wilhelm; Regestein, Lars; Beemelmanns, Christine","title":"Gene Cluster Activation in a Bacterial Symbiont Leads to Halogenated Angucyclic Maduralactomycins and Spirocyclic Actinospirols.","journal":"Organic Letters","year":2020,"volume":"22","issue":"7","pages":"2634-2638"},"origin_organism":{"id":10569,"type":"Bacterium","genus":"Actinomadura","species":"sp. RB29","taxon":{"id":217,"name":"Actinomadura","rank":"genus","taxon_db":"lpsn","external_id":"517407","ncbi_id":1988,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":215,"name":"Thermomonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2012}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.0c00601","structure_smiles":"CC1=CC(O)=C2C(=O)O[C@@]3(OC4=CC=CC(C(=O)O)=C4C3=O)C2=C1Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002369"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}