{"id":6516,"npaid":"NPA006516","original_name":"Benthophoenin","mol_formula":"C37H34N2O4","mol_weight":"570.6890","exact_mass":"570.2519","inchikey":"ZXEFSITWOFAFSF-NCELDCMTSA-N","smiles":"CC(=CCC/C(=C/CN1C2=CC(=CC(=C2NC3=C1C=C(C=C3)C(=O)C4=CC=CC=C4)C(=O)O)C(=O)C5=CC=CC=C5)/C)C","cluster_id":3014,"node_id":2307,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C37H34N2O4/c1-24(2)11-10-12-25(3)19-20-39-32-22-28(35(40)26-13-6-4-7-14-26)17-18-31(32)38-34-30(37(42)43)21-29(23-33(34)39)36(41)27-15-8-5-9-16-27/h4-9,11,13-19,21-23,38H,10,12,20H2,1-3H3,(H,42,43)/b25-19+","m_plus_h":"571.2592","m_plus_na":"593.2411","origin_reference":{"doi":"10.1021/np50098a008","pmid":null,"authors":"KAZUO SHIN-YA; YOICHI HAYAKAWA; HARUO SETO","title":"STRUCTURE OF BENTHOPHOENIN, A NEW FREE RADICAL SCAVENGER PRODUCED BY STREPTOMYCES PRUNICOLOR","journal":"Journal of Natural Products","year":1993,"volume":"56","issue":"8","pages":"1255-1258"},"origin_organism":{"id":3016,"type":"Bacterium","genus":"Streptomyces","species":"prunicolor","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":"10.1021/np50098a008","structure_smiles":"CC(=CCC/C(=C/CN1C2=CC(=CC(=C2NC3=C1C=C(C=C3)C(=O)C4=CC=CC=C4)C(=O)O)C(=O)C5=CC=CC=C5)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0036429"}],"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. They are subdivided in benzodiazines and naphthyridines."},"smiles":"CC(C)=CCC\\C(C)=C\\CN1C2=CC(=CC(C(O)=O)=C2NC2=C1C=C(C=C2)C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=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=ZXEFSITWOFAFSF-NCELDCMTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004789","name":"Benzodiazines","chemont_id":"CHEMONTID:0004789","description":"Aromatic heterocyclic compounds containing a benzene ring fused to a diazine ring. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:65482","annotations":["phenazines","aromatic ketone","dioxo monocarboxylic acid","diketone"]}],"predicted_chebi_terms":["benzophenones (CHEBI:22726)","aromatic ketone (CHEBI:76224)","aromatic amine (CHEBI:33860)","tertiary amino compound (CHEBI:50996)","monoterpenoid (CHEBI:25409)","carbonyl compound (CHEBI:36586)","enone (CHEBI:51689)","enamine (CHEBI:47989)","amino acid (CHEBI:33709)","secondary amine (CHEBI:32863)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenazines (CHEBI:39201)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","quinoxaline derivative (CHEBI:38771)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Phenazine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}