{"id":21331,"npaid":"NPA021331","original_name":"3-O-isobutyrylkinamycin C","mol_formula":"C28H26N2O11","mol_weight":"566.5190","exact_mass":"566.1537","inchikey":"OXMAIWPKYNHSOM-QALYSUAOSA-N","smiles":"CC(C)C(=O)O[C@]1([C@@H]([C@H](C2=C([C@H]1OC(=O)C)N(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)C#N)OC(=O)C)OC(=O)C)C","cluster_id":784,"node_id":680,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H26N2O11/c1-11(2)27(37)41-28(6)25(39-13(4)32)21-19(24(38-12(3)31)26(28)40-14(5)33)18-20(30(21)10-29)23(36)17-15(22(18)35)8-7-9-16(17)34/h7-9,11,24-26,34H,1-6H3/t24-,25+,26+,28+/m0/s1","m_plus_h":"567.1610","m_plus_na":"589.1429","origin_reference":{"doi":"10.7164/antibiotics.42.467","pmid":2708140,"authors":"Isshiki K; Sawa T; Naganawa H; Matsuda N; Hattori S; Hamada M; Takeuchi T; Oosono M; Ishizuka M; Yang ZZ","title":"3-O-ISOBUTYRYLKINAMYCIN C AND 4-DEACETYL-4-0-ISOBUTYRYLKINA-MYCIN C, NEW ANTIBIOTICS PRODUCED BY A SACCHAROTHRIX SPECIES","journal":"Journal of Antibiotics","year":1989,"volume":"42","issue":"3","pages":"467-469"},"origin_organism":{"id":6526,"type":"Bacterium","genus":"Saccharothrix","species":"mI293-N4","taxon":{"id":241,"name":"Saccharothrix","rank":"genus","taxon_db":"lpsn","external_id":"516532","ncbi_id":2071,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.42.467","structure_smiles":"CC(C)C(=O)O[C@]1([C@@H]([C@H](C2=C([C@H]1OC(=O)C)N(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)C#N)OC(=O)C)OC(=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015355"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"[H][C@]1(OC(C)=O)C2=C(N(C#N)C3=C2C(=O)C2=C(C(O)=CC=C2)C3=O)[C@@]([H])(OC(C)=O)[C@@](C)(OC(=O)C(C)C)[C@]1([H])OC(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=OXMAIWPKYNHSOM-QALYSUAOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000210","name":"Carbazoles","chemont_id":"CHEMONTID:0000210","description":"Compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Aryl ketones","Azacyclic compounds","Benzenoids","Carbazoles","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles and derivatives","Ketones","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Pyrroles","Substituted pyrroles","Tetracarboxylic acids and derivatives","Vinylogous acids","Vinylogous amides"],"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 carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.","substituents":["Tetracarboxylic acid or derivatives","Carbazole","Naphthalene","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Substituted pyrrole","Heteroaromatic compound","Vinylogous amide","Vinylogous acid","Pyrrole","Ketone","Carboxylic acid ester","Azacycle","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000210","name":"Carbazoles","chemont_id":"CHEMONTID:0000210","description":"Compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organooxygen compound (CHEBI:36963)","naphthalenes (CHEBI:25477)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","pyrroles (CHEBI:26455)","enone (CHEBI:51689)","enamine (CHEBI:47989)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","carboxylic ester (CHEBI:33308)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbazoles (CHEBI:48513)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","indoles (CHEBI:24828)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}