{"id":28319,"npaid":"NPA028319","original_name":"Venemycin","mol_formula":"C11H8O5","mol_weight":"220.1800","exact_mass":"220.0372","inchikey":"HNPIAKGZUJZKED-UHFFFAOYSA-N","smiles":"O=C1C=C(O)C=C(C2=CC(O)=CC(O)=C2)O1","cluster_id":8478,"node_id":5742,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H8O5/c12-7-1-6(2-8(13)3-7)10-4-9(14)5-11(15)16-10/h1-5,12-14H","m_plus_h":"221.0445","m_plus_na":"243.0264","origin_reference":{"doi":"10.1002/cbic.201600396","pmid":27605017,"authors":"Thanapipatsiri A; Gomez-Escribano JP; Song L; Bibb MJ; Al-Bassam M; Chandra G; Thamchaipenet A; Challis GL; Bibb MJ","title":"Discovery of Unusual Biaryl Polyketides by Activation of a Silent Streptomyces venezuelae Biosynthetic Gene Cluster.","journal":"ChemBioChem","year":2016,"volume":"17","issue":"22","pages":"2189-2198"},"origin_organism":{"id":147,"type":"Bacterium","genus":"Streptomyces","species":"venezuelae","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbic.201600396","structure_smiles":"O=C1C=C(O)C=C(C2=CC(O)=CC(O)=C2)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001819"},{"external_db_name":"npmrd","external_db_code":"NP0015729"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"OC1=CC(=O)OC(=C1)C1=CC(O)=CC(O)=C1","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=HNPIAKGZUJZKED-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001286","name":"Benzenediols","chemont_id":"CHEMONTID:0001286","description":"Organic compounds containing two hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenediols","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyranones and derivatives","Pyrans","Resorcinols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as resorcinols. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyranone (CHEBI:37963)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","resorcinols (CHEBI:33572)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","benzenediols (CHEBI:33570)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}