{"id":20856,"npaid":"NPA020856","original_name":"Notonesomycin A","mol_formula":"C68H111NO30S","mol_weight":"1454.6800","exact_mass":"1453.6912","inchikey":"HVHQPPAFOWCAJP-LPYYGHOJSA-N","smiles":"CC[C@H]([C@@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)[C@@H]1[C@H]([C@@H]2[C@H](O2)[C@@H](CCC[C@@H](C[C@H](C[C@@H]3C[C@@H]([C@H]([C@](O3)([C@H]([C@H]([C@@H](CCCC[C@H](C[C@H](C/C=C/C(=O)O1)O)O)C)O)O)O)O)OS(=O)(=O)O)OC(=O)CC(=O)O)O)O)C)O)O)O[C@@H]4C[C@H]([C@H]([C@@H](O4)C)OC)OC(=O)C5=CC(=C(C=C5)NC)O[C@@H]6CC[C@@H]([C@H](O6)C)O","cluster_id":6545,"node_id":572,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C68H111NO30S/c1-11-49(93-57-31-51(63(89-10)39(8)91-57)95-67(84)40-22-23-46(69-9)50(26-40)94-56-25-24-47(73)38(7)90-56)34(3)59(80)35(4)60(81)36(5)61-37(6)62-64(97-62)48(74)20-14-18-43(72)28-44(92-55(78)32-53(75)76)29-45-30-52(99-100(86,87)88)65(82)68(85,98-45)66(83)58(79)33(2)16-12-13-17-41(70)27-42(71)19-15-21-54(77)96-61/h15,21-23,26,33-39,41-45,47-49,51-52,56-66,69-74,79-83,85H,11-14,16-20,24-25,27-32H2,1-10H3,(H,75,76)(H,86,87,88)/b21-15+/t33-,34-,35-,36-,37-,38-,39+,41-,42+,43+,44-,45-,47+,48-,49-,51-,52+,56-,57-,58+,59+,60+,61-,62-,63+,64-,65-,66+,68+/m1/s1","m_plus_h":"1454.6985","m_plus_na":"1476.6804","origin_reference":{"doi":"10.7164/antibiotics.39.502","pmid":3710911,"authors":"Sasaki T; Furihata K; Shimazu A; Seto H; Iwata M; Watanabe T; Otake N","title":"A NOVEL MACROLIDE ANTIBIOTIC, NOTONESOMYCIN A","journal":"Journal of Antibiotics","year":1986,"volume":"39","issue":"4","pages":"502-509"},"origin_organism":{"id":6093,"type":"Bacterium","genus":"Streptomyces","species":"aminophilus subsp. notonesogenes 647-AV1","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.39.502","structure_smiles":"CC[C@H]([C@@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)[C@@H]1[C@H]([C@@H]2[C@H](O2)[C@@H](CCC[C@@H](C[C@H](C[C@@H]3C[C@@H]([C@H]([C@](O3)([C@H]([C@H]([C@@H](CCCC[C@H](C[C@H](C/C=C/C(=O)O1)O)O)C)O)O)O)O)OS(=O)(=O)O)OC(=O)CC(=O)O)O)O)C)O)O)O[C@@H]4C[C@H]([C@H]([C@@H](O4)C)OC)OC(=O)C5=CC(=C(C=C5)NC)O[C@@H]6CC[C@@H]([C@H](O6)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002541"},{"external_db_name":"npmrd","external_db_code":"NP0021205"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"[H]\\C1=C([H])/C(=O)O[C@]([H])([C@]([H])(C)[C@@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C)[C@@]([H])(CC)O[C@]2([H])C[C@@]([H])(OC(=O)C3=CC(O[C@]4([H])CC[C@]([H])(O)[C@@]([H])(C)O4)=C(NC)C=C3)[C@@]([H])(OC)[C@]([H])(C)O2)[C@@]([H])(C)[C@@]2([H])O[C@]2([H])[C@]([H])(O)CCC[C@]([H])(O)C[C@]([H])(C[C@]2([H])C[C@]([H])(OS(O)(=O)=O)[C@@]([H])(O)[C@](O)(O2)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(C)CCCC[C@@]([H])(O)C[C@@]([H])(O)C1)OC(=O)CC(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=HVHQPPAFOWCAJP-LPYYGHOJSA-N","subclass":null,"ancestors":["1,3-dicarbonyl compounds","Acetals","Alcohols and polyols","Alkyl sulfates","Alpha,beta-unsaturated carboxylic esters","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminobenzoic acids and derivatives","Aniline and substituted anilines","Aralkylamines","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enoate esters","Epoxides","Ethers","Glycosyl compounds","Hemiacetals","Hydrocarbon derivatives","Lactones","Macrolides and analogues","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenol ethers","Phenoxy compounds","Phenylalkylamines","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Secondary alkylarylamines","Secondary amines","Sulfuric acid esters","Sulfuric acid monoesters","Tetracarboxylic acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Tetracarboxylic acid or derivatives","Macrolide","O-glycosyl compound","Glycosyl compound","Benzoate ester","Aminobenzoic acid or derivatives","Benzoic acid or derivatives","Phenoxy compound","Phenylalkylamine","Aniline or substituted anilines","Phenol ether","Benzoyl","Secondary aliphatic/aromatic amine","Benzenoid","Sulfuric acid ester","Alkyl sulfate","1,3-dicarbonyl compound","Sulfate-ester","Sulfuric acid monoester","Oxane","Monosaccharide","Monocyclic benzene moiety","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Organic sulfuric acid or derivatives","Amino acid","Secondary alcohol","Lactone","Hemiacetal","Carboxylic acid ester","Amino acid or derivatives","Oxacycle","Organoheterocyclic compound","Secondary amine","Polyol","Ether","Oxirane","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"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/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000281","name":"Aminobenzoic acids and derivatives","chemont_id":"CHEMONTID:0000281","description":"Benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003924","name":"Phenylalkylamines","chemont_id":"CHEMONTID:0003924","description":"Organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000284","name":"Aniline and substituted anilines","chemont_id":"CHEMONTID:0000284","description":"Organic compounds containing an aminobenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002458","name":"Secondary alkylarylamines","chemont_id":"CHEMONTID:0002458","description":"Secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003456","name":"Alkyl sulfates","chemont_id":"CHEMONTID:0003456","description":"Organic compounds containing a sulfate group that carries an alkyl group through an ether group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. 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/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/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)","glycoside (CHEBI:24400)","benzoate ester (CHEBI:36054)","benzenes (CHEBI:22712)","phenylalkylamine (CHEBI:60977)","aromatic ether (CHEBI:35618)","carbonyl compound (CHEBI:36586)","anilines (CHEBI:22562)","secondary amine (CHEBI:32863)","sulfuric ester (CHEBI:26819)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","alkyl sulfate (CHEBI:29281)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","amino acid (CHEBI:33709)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","benzenoid aromatic compound (CHEBI:33836)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","aralkylamine (CHEBI:18000)","sulfuric acid derivative (CHEBI:37826)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}