{"id":21328,"npaid":"NPA021328","original_name":"14-hydroxyisochainin","mol_formula":"C33H54O11","mol_weight":"626.7840","exact_mass":"626.3666","inchikey":"DASONDJWGUJNLI-HYLPMEPBSA-N","smiles":"CCCC[C@@H]1[C@@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C([C@H](/C(=C\\C=C\\C=C\\C=C\\C=C\\[C@@H]([C@@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O","cluster_id":6023,"node_id":537,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H54O11/c1-4-5-14-27-29(39)19-25(36)17-23(34)16-24(35)18-26(37)20-30(40)32(42)31(41)21(2)13-11-9-7-6-8-10-12-15-28(38)22(3)44-33(27)43/h6-13,15,22-32,34-42H,4-5,14,16-20H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,21-13-/t22-,23-,24+,25+,26+,27+,28-,29+,30+,31-,32?/m0/s1","m_plus_h":"627.3739","m_plus_na":"649.3558","origin_reference":{"doi":"10.7164/antibiotics.42.577","pmid":2722673,"authors":"Li Z; Rawlings BJ; Harrison PH; Vederas JC","title":"PRODUCTION OF NEW POLYENE ANTIBIOTICS BY STREPTOMYCES CELLULOSAE AFTER ADDITION OF ETHYL (Z)-16-PHENYLHEXADEC-9-ENOATE","journal":"Journal of Antibiotics","year":1989,"volume":"42","issue":"4","pages":"577-584"},"origin_organism":{"id":6522,"type":"Bacterium","genus":"Streptomyces","species":"cellulosae ATCC 12625","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.42.577","structure_smiles":"CCCC[C@@H]1[C@@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C([C@H](/C(=C\\C=C\\C=C\\C=C\\C=C\\[C@@H]([C@@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015430"},{"external_db_name":"npmrd","external_db_code":"NP0323615"}],"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(\\[H])=C(/[H])\\C(\\[H])=C(C)/[C@]([H])(O)C([H])(O)[C@]([H])(O)C[C@]([H])(O)C[C@]([H])(O)C[C@]([H])(O)C[C@@]([H])(O)C[C@@]([H])(O)[C@@]([H])(CCCC)C(=O)O[C@@]([H])(C)[C@@]([H])(O)\\C([H])=C(/[H])\\C(\\[H])=C\\1/[H]","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=DASONDJWGUJNLI-HYLPMEPBSA-N","subclass":null,"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Polyols","Secondary alcohols"],"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":["Macrolide","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteromonocyclic 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/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/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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Polyene macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}