{"id":13064,"npaid":"NPA013064","original_name":"Cytospolide C","mol_formula":"C19H30O6","mol_weight":"354.4430","exact_mass":"354.2042","inchikey":"TXKKHPOCYZDCHH-RUCGLTTGSA-N","smiles":"CCCCC[C@@H]1[C@H](CC/C=C\\[C@H]([C@H](C(=O)O1)C)OC(=O)C)OC(=O)C","cluster_id":1222,"node_id":1038,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H30O6/c1-5-6-7-11-18-17(24-15(4)21)12-9-8-10-16(23-14(3)20)13(2)19(22)25-18/h8,10,13,16-18H,5-7,9,11-12H2,1-4H3/b10-8-/t13-,16-,17+,18-/m1/s1","m_plus_h":"355.2115","m_plus_na":"377.1934","origin_reference":{"doi":"10.1002/ejoc.201100675","pmid":25855820,"authors":"Lu, Shan; Kurtán, Tibor; Yang, Genjin; Sun, Peng; Mándi, Attila; Krohn, Karsten; Draeger, Siegfried; Schulz, Barbara; Yi, Yanghua; Li, Ling; Zhang, Wen","title":"Cytospolides A-E, New Nonanolides from an Endophytic Fungus, Cytospora sp","journal":"European Journal of Organic Chemistry","year":2011,"volume":"2011","issue":"28","pages":"5452-5459"},"origin_organism":{"id":1004,"type":"Fungus","genus":"Cytospora","species":"sp.","taxon":{"id":1086,"name":"Cytospora","rank":"genus","taxon_db":"mycobank","external_id":"7904","ncbi_id":117544,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1074,"name":"Diaporthales","rank":"order","taxon_db":"mycobank","external_id":"90468","ncbi_id":5114},{"id":1085,"name":"Cytosporaceae","rank":"family","taxon_db":"mycobank","external_id":"82042","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ejoc.201100675","structure_smiles":"CCCCC[C@@H]1[C@H](CC/C=C\\[C@H]([C@H](C(=O)O1)C)OC(=O)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013979"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"[H]\\C1=C([H])\\[C@@]([H])(OC(C)=O)[C@@]([H])(C)C(=O)O[C@]([H])(CCCCC)[C@]([H])(CC1)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=TXKKHPOCYZDCHH-RUCGLTTGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},"ancestors":["Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxocins","Tricarboxylic acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.","substituents":["Tricarboxylic acid or derivatives","Oxocin","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001796","name":"Oxocins","chemont_id":"CHEMONTID:0001796","description":"Compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms."},{"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/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."},{"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":["oxacycle (CHEBI:38104)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}