{"id":18405,"npaid":"NPA018405","original_name":"Tatenoic acid","mol_formula":"C23H36O4","mol_weight":"376.5370","exact_mass":"376.2614","inchikey":"OYRYQNANNSGCDK-FKMJIWNBSA-N","smiles":"C=C1CCC2[C@@](C)(CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)[C@@H]1CC(=O)O","cluster_id":246,"node_id":226,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H36O4/c1-14-7-8-18-22(5,16(14)13-20(25)26)11-9-17-21(3,4)19(27-15(2)24)10-12-23(17,18)6/h16-19H,1,7-13H2,2-6H3,(H,25,26)/t16-,17+,18?,19+,22+,23+/m1/s1","m_plus_h":"377.2687","m_plus_na":"399.2506","origin_reference":{"doi":"10.1080/14786419.2014.951353","pmid":25142786,"authors":"Yim, Tongkheang; Kanokmedhakul, Kwanjai; Kanokmedhakul, Somdej; Sanmanoch, Wareerat; Boonlue, Sophon","title":"A new meroterpenoid tatenoic acid from the fungus Neosartorya tatenoi KKU-2NK23","journal":"Natural Product Research","year":2014,"volume":"28","issue":"21","pages":"1847-1852"},"origin_organism":{"id":5397,"type":"Fungus","genus":"Neosartorya","species":"tatenoi KKU-2NK23","taxon":{"id":1247,"name":"Neosartorya","rank":"genus","taxon_db":"mycobank","external_id":"3480","ncbi_id":36629,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/14786419.2014.951353","structure_smiles":"C=C1CCC2[C@@](C)(CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)[C@@H]1CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013230"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"CC(=O)OC1CCC2(C)C(CCC3(C)C(CC(O)=O)C(=C)CCC23)C1(C)C","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=OYRYQNANNSGCDK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001194","name":"Oxosteroids","chemont_id":"CHEMONTID:0001194","description":"Steroid derivatives carrying a C=O group attached to steroid skeleton."},"ancestors":["16-hydroxysteroids","16-oxosteroids","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Diterpenoids","Hydrocarbon derivatives","Hydrophenanthrenes","Hydroxysteroids","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Phenanthrenes and derivatives","Prenol lipids","Steroids and steroid derivatives"],"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 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.","substituents":["Cleistanthane diterpenoid","Diterpenoid","16-hydroxysteroid","16-oxosteroid","Hydroxysteroid","Phenanthrene","Hydrophenanthrene","Dicarboxylic acid or derivatives","Carboxylic acid ester","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003060","name":"16-oxosteroids","chemont_id":"CHEMONTID:0003060","description":"Steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003229","name":"16-hydroxysteroids","chemont_id":"CHEMONTID:0003229","description":"Steroids carrying a hydroxyl group at the 16-position of the steroid backbone."},{"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/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},{"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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["16-hydroxy steroid (CHEBI:36840)","diterpenoid (CHEBI:23849)","phenanthrenes (CHEBI:25961)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","16-oxo steroid (CHEBI:47786)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","hydroxy steroid (CHEBI:35350)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","oxo steroid (CHEBI:35789)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Sterol Lipids (ST)","C20 isoprenoids (diterpenes) (PR0104)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Cheilanthane sesterterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesterterpenoids"]}}