{"id":21357,"npaid":"NPA021357","original_name":"Demethylolivomycin B","mol_formula":"C55H78O26","mol_weight":"1155.2030","exact_mass":"1154.4781","inchikey":"OWKNXUZSQLJLDM-UHFFFAOYSA-N","smiles":"CC1C(C(CC(O1)OC2CC(OC(C2OC(=O)C)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)C(=C4C(=C3)O)O)O)O","cluster_id":1662,"node_id":1358,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C55H78O26/c1-20(56)44(61)50(67)52(69-10)31-13-29-11-28-12-30(77-38-18-36(51(24(5)73-38)75-26(7)57)80-37-15-33(60)45(62)21(2)70-37)14-32(59)42(28)48(65)43(29)49(66)53(31)81-40-17-34(46(63)23(4)72-40)78-39-16-35(47(64)22(3)71-39)79-41-19-55(9,68)54(25(6)74-41)76-27(8)58/h11-12,14,20-25,31,33-41,44-47,51-54,56,59-65,68H,13,15-19H2,1-10H3","m_plus_h":"1155.4854","m_plus_na":"1177.4673","origin_reference":{"doi":"10.7164/antibiotics.41.45","pmid":3346192,"authors":"Koenuma M; Uchida N; Yamaguchi K; Kawamura Y; Matsumoto K","title":"New aureolic acid antibiotics. I. Screening, isolation, characterization and biological properties.","journal":"Journal of Antibiotics","year":1988,"volume":"41","issue":"1","pages":"45-52"},"origin_organism":{"id":6544,"type":"Bacterium","genus":"Streptomyces","species":"aburaviensis PA-39856","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":"10.7164/antibiotics.41.45","structure_smiles":"CC1C(C(CC(O1)OC2CC(OC(C2OC(=O)C)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)C(=C4C(=C3)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021101"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"COC(C1CC2=C(C(=O)C1OC1CC(OC3CC(OC4CC(C)(O)C(OC(C)=O)C(C)O4)C(O)C(C)O3)C(O)C(C)O1)C(O)=C1C(O)=CC(OC3CC(OC4CC(O)C(O)C(C)O4)C(OC(C)=O)C(C)O3)=CC1=C2)C(=O)C(O)C(C)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=OWKNXUZSQLJLDM-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Acyloins","Alcohols and polyols","Alpha-hydroxy ketones","Anthracenes","Aryl alkyl ketones","Aryl ketones","Benzenoids","Beta-hydroxy ketones","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthols and derivatives","O-glycosyl compounds","Oligosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Secondary alcohols","Tertiary alcohols","Tetralins","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as oligosaccharides. 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Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["anthracenes (CHEBI:46955)","naphthols (CHEBI:25392)","glycoside (CHEBI:24400)","tetralins (CHEBI:36786)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","oxanes (CHEBI:46942)","beta-hydroxy ketone (CHEBI:55380)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","ether (CHEBI:25698)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","oligosaccharide (CHEBI:50699)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":true,"class_results":["Anthracyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}