{"id":489,"npaid":"NPA000489","original_name":"Pyocyanine","mol_formula":"C13H10N2O","mol_weight":"210.2360","exact_mass":"210.0793","inchikey":"YNCMLFHHXWETLD-UHFFFAOYSA-N","smiles":"CN1C2=CC=CC=C2N=C3C1=CC=CC3=O","cluster_id":379,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3","m_plus_h":"211.0866","m_plus_na":"233.0685","origin_reference":{"doi":"10.1084/jem.4.5-6.627","pmid":19866929,"authors":"Jordan, E O","title":"BACILLUS PYOCYANEUS AND ITS PIGMENTS","journal":"Journal of Experimental Medicine","year":1899,"volume":"4","issue":"5-6","pages":"627-647"},"origin_organism":{"id":420,"type":"Bacterium","genus":"Bacillus","species":"pyocyaneus","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1084/jem.4.5-6.627","structure_smiles":"CN1C2=CC=CC=C2N=C3C1=CC=CC3=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000936"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004681482%3%Pyocyanin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005436037%3%Pyocyanin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000839195%3%Pyocyanin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738580%Massbank:RP018403 Pyocyanin|5-methylphenazin-1-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738696%Massbank:RP018401 Pyocyanin|5-methylphenazin-1-one%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000006843%pyocyanin%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000006844%pyocyanin%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000072566%pyocyanin%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000072567%pyocyanin%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005788015%Pyocyanin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003134589%Spectral Match to Pyocyanin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136963%Spectral Match to Pyocyanin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137540%Spectral Match to Pyocyanin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137763%Spectral Match to Pyocyanin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138039%Spectral Match to Pyocyanin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738028%Massbank:RP018402 Pyocyanin|5-methylphenazin-1-one%3"},{"external_db_name":"npmrd","external_db_code":"NP0008835"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=YNCMLFHHXWETLD-UHFFFAOYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004788","name":"Diazanaphthalenes","chemont_id":"CHEMONTID:0004788","description":"Aromatic heterocyclic chemical compounds containing a naphthalene derivative, where two carbon atoms are replaced by nitrogen atoms. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrazines (CHEBI:38314)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenazines (CHEBI:39201)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","azaarene (CHEBI:50893)","quinoxaline derivative (CHEBI:38771)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phenazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}