{"id":19371,"npaid":"NPA019371","original_name":"Curvicollide B","mol_formula":"C26H40O5","mol_weight":"432.6010","exact_mass":"432.2876","inchikey":"ADWWLOBNTPXVSY-YAWPZOKZSA-N","smiles":"C[C@H]1[C@@H](C(=O)O[C@@H]1/C(=C/C=C/C(C)CCC(C)O)/C)/C=C(\\C)/C=C/C(C(C)C(=O)C)O","cluster_id":3100,"node_id":2367,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H40O5/c1-16(11-13-19(4)27)9-8-10-18(3)25-21(6)23(26(30)31-25)15-17(2)12-14-24(29)20(5)22(7)28/h8-10,12,14-16,19-21,23-25,27,29H,11,13H2,1-7H3/b9-8+,14-12+,17-15+,18-10+/t16?,19?,20?,21-,23-,24?,25+/m0/s1","m_plus_h":"433.2949","m_plus_na":"455.2768","origin_reference":{"doi":"10.1021/ol0498186","pmid":15070309,"authors":"Che, Yongsheng; Gloer, James B; Wicklow, Donald T","title":"Curvicollides A-C: new polyketide-derived lactones from a sclerotium-colonizing isolate of Podospora curvicolla (NRRL 25778)","journal":"Organic Letters","year":2004,"volume":"6","issue":"8","pages":"1249-1252"},"origin_organism":{"id":3232,"type":"Fungus","genus":"Podospora","species":"curvicolla","taxon":{"id":1066,"name":"Podospora","rank":"genus","taxon_db":"mycobank","external_id":"4284","ncbi_id":5144,"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":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1064,"name":"Podosporaceae","rank":"family","taxon_db":"mycobank","external_id":"829841","ncbi_id":2609812}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol0498186","structure_smiles":"C[C@H]1[C@@H](C(=O)O[C@@H]1/C(=C/C=C/C(C)CCC(C)O)/C)/C=C(\\C)/C=C/C(C(C)C(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005238"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(O)CCC(C)\\C=C\\C=C(/C)[C@H]1OC(=O)[C@@H](\\C=C(/C)\\C=C\\C(O)C(C)C(C)=O)[C@@H]1C","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=ADWWLOBNTPXVSY-YAWPZOKZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["Alcohols and polyols","Beta-hydroxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diterpene lactones","Diterpenoids","Fatty Acyls","Fatty alcohols","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Prenol lipids","Secondary alcohols","Terpene lactones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.","substituents":["Diterpene lactone","Diterpenoid","Fatty alcohol","Beta-hydroxy ketone","Fatty acyl","Gamma butyrolactone","Oxolane","Carboxylic acid ester","Ketone","Lactone","Secondary alcohol","Organoheterocyclic compound","Oxacycle","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Organic oxide","Alcohol","Organic oxygen compound","Organooxygen compound","Carbonyl group","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001538","name":"Diterpene lactones","chemont_id":"CHEMONTID:0001538","description":"Diterpenoids containing a lactone moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","aliphatic alcohol (CHEBI:2571)","gamma-lactone (CHEBI:37581)","beta-hydroxy ketone (CHEBI:55380)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpene lactone (CHEBI:49193)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","terpene lactone (CHEBI:37668)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Fatty alcohols (FA05)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}