{"id":17729,"npaid":"NPA017729","original_name":"Tartrolon D","mol_formula":"C44H68O14","mol_weight":"821.0140","exact_mass":"820.4609","inchikey":"OHYKIDCHGZQVCM-ZMXWBCPCSA-N","smiles":"C[C@H]1[C@]2(O[C@H](CC(=O)C[C@H](CC/C=C/C=C\\CC[C@@H](OC(=O)C([C@@]3(O[C@H](CC(=O)C[C@H](CC/C=C/C=C\\CC[C@@H](OC(=O)C2O)C)O)CC[C@H]3C)O)O)C)O)CC1)O","cluster_id":5194,"node_id":3717,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H68O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-34,37-40,45-46,49-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8+,12-7+/t29-,30-,31+,32+,33+,34+,37+,38+,39?,40?,43-,44-/m1/s1","m_plus_h":"821.4682","m_plus_na":"843.4501","origin_reference":{"doi":"10.1021/np9006603","pmid":19968258,"authors":"Perez, Marta; Crespo, Cristina; Schleissner, Carmen; Rodriguez, Pilar; Zuniga, Paz; Reyes, Fernando","title":"Tartrolon D, a cytotoxic macrodiolide from the marine-derived actinomycete Streptomyces sp. MDG-04-17-069","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"12","pages":"2192-2194"},"origin_organism":{"id":5310,"type":"Bacterium","genus":"Streptomyces","species":"sp. MDG-04-17-069","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":"10.1021/np9006603","structure_smiles":"C[C@H]1[C@]2(O[C@H](CC(=O)C[C@H](CC/C=C/C=C\\CC[C@@H](OC(=O)C([C@@]3(O[C@H](CC(=O)C[C@H](CC/C=C/C=C\\CC[C@@H](OC(=O)C2O)C)O)CC[C@H]3C)O)O)C)O)CC1)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008895"}],"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":"C[C@@H]1CC[C@H]2CC(=O)C[C@@H](O)CC\\C=C\\C=C/CC[C@H](C)OC(=O)C(O)[C@]3(O)O[C@@H](CC[C@H]3C)CC(=O)C[C@@H](O)CC\\C=C\\C=C/CC[C@H](C)OC(=O)C(O)[C@]1(O)O2","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=OHYKIDCHGZQVCM-ZMXWBCPCSA-N","subclass":null,"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dicarboxylic acids and derivatives","Ethers","Hemiacetals","Hydrocarbon derivatives","Ketones","Lactones","Macrolides and analogues","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","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","Dicarboxylic acid or derivatives","Oxane","Carboxylic acid ester","Hemiacetal","Ketone","Lactone","Cyclic ketone","Secondary alcohol","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Polyol","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Alcohol","Organooxygen compound","Aliphatic 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/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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Polyene macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}