{"id":17590,"npaid":"NPA017590","original_name":"Barceloneic acid C","mol_formula":"C16H14O6","mol_weight":"302.2820","exact_mass":"302.0790","inchikey":"AMHYGSGKSUYANQ-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C2=C1CC3=CC(=CC(=C3O2)O)OC)C(=O)O)O","cluster_id":5889,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H14O6/c1-7-3-11(17)13(16(19)20)15-10(7)5-8-4-9(21-2)6-12(18)14(8)22-15/h3-4,6,17-18H,5H2,1-2H3,(H,19,20)","m_plus_h":"303.0863","m_plus_na":"325.0682","origin_reference":{"doi":"10.1038/ja.2014.116","pmid":25182485,"authors":"Xia, Xuekui; Kim, Soonok; Bang, Sunghee; Lee, Hyun-Jung; Liu, Changheng; Park, Chan-Il; Shim, Sang Hee","title":"Barceloneic acid C, a new polyketide from an endophytic fungus Phoma sp. JS752 and its antibacterial activities","journal":"Journal of Antibiotics","year":2015,"volume":"68","issue":"2","pages":"139"},"origin_organism":{"id":4690,"type":"Bacterium","genus":"Micrococcus","species":"lysodeikticus","taxon":{"id":290,"name":"Micrococcus","rank":"genus","taxon_db":"lpsn","external_id":"516085","ncbi_id":1269,"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":285,"name":"Micrococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85006},{"id":286,"name":"Micrococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1268}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2014.116","structure_smiles":"CC1=CC(=C(C2=C1CC3=CC(=CC(=C3O2)O)OC)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013245"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"COC1=CC(O)=C2OC3=C(CC2=C1)C(C)=CC(O)=C3C(O)=O","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=AMHYGSGKSUYANQ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzopyrans","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diarylethers","Dibenzopyrans","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Salicylic acid and derivatives","Vinylogous acids","Xanthenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as xanthenes. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ether (CHEBI:35618)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","xanthenes (CHEBI:38835)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","dibenzopyran (CHEBI:39203)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsides and depsidones"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}