{"id":13674,"npaid":"NPA013674","original_name":"13-Cyclopentyl-13-desmethyl-erythromycin","mol_formula":"C40H71NO12","mol_weight":"758.0030","exact_mass":"757.4976","inchikey":"GKJQBFZXGVSLLG-NLQFPUDDSA-N","smiles":"C[C@@H]1C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@H]([C@@H]([C@H](C1=O)C)O)C)C2CCCC2)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O","cluster_id":2403,"node_id":1891,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H71NO12/c1-20-18-39(8,47)36(53-38-32(44)28(41(10)11)17-21(2)49-38)24(5)33(51-29-19-40(9,48-12)35(45)26(7)50-29)25(6)37(46)52-34(27-15-13-14-16-27)23(4)31(43)22(3)30(20)42/h20-29,31-36,38,43-45,47H,13-19H2,1-12H3/t20-,21?,22+,23-,24+,25-,26?,28?,29?,31-,32?,33+,34+,35?,36-,38?,39-,40?/m1/s1","m_plus_h":"758.5049","m_plus_na":"780.4868","origin_reference":{"doi":"10.7164/antibiotics.51.1029","pmid":9918396,"authors":"PACEY, MICHAEL S.; DIRLAM, JOHN P.; GELDART, RODERICK W.; LEADLAY, PETER F.; MCARTHUR, HAMISH A. I.; MCCORMICK, ELLEN L.; MONDAY, ROBERT A.; O'CONNELL, THOMAS N.; STAUNTON, JAMES; WINCHESTER, TOBY J.","title":"Novel Erythromycins from a Recombinant Saccharopolyspora erythraea Strain NRRL 2338 pIG1. I. Fermentation, Isolation and Biological Activity","journal":"Journal of Antibiotics","year":1998,"volume":"51","issue":"11","pages":"1029-1034"},"origin_organism":{"id":2587,"type":"Bacterium","genus":"Saccharopolyspora","species":"erythraea","taxon":{"id":240,"name":"Saccharopolyspora","rank":"genus","taxon_db":"lpsn","external_id":"516530","ncbi_id":1835,"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.51.1029","structure_smiles":"C[C@@H]1C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@H]([C@@H]([C@H](C1=O)C)O)C)C2CCCC2)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023921"}],"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":"COC1(C)CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)[C@@H]2C)C2CCCC2)OC(C)C1O","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=GKJQBFZXGVSLLG-NLQFPUDDSA-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":["1,2-aminoalcohols","Acetals","Alcohols and polyols","Alkanolamines","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoglycosides","Aminosaccharides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Secondary alcohols","Tertiary alcohols","Tertiary amines","Trialkylamines"],"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 aminoglycosides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["macrolide (CHEBI:25106)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","tertiary alcohol (CHEBI:26878)","tertiary amino compound (CHEBI:50996)","secondary alcohol (CHEBI:35681)","amino alcohol (CHEBI:22478)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","cyclic ketone (CHEBI:3992)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aminoglycoside (CHEBI:47779)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","ketone (CHEBI:17087)","amino sugar (CHEBI:28963)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Erythromycins"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}