{"id":7553,"npaid":"NPA007553","original_name":"Antrodin F","mol_formula":"C19H23NO4","mol_weight":"329.3960","exact_mass":"329.1627","inchikey":"CIBYRBNESSOEJP-WJDWOHSUSA-N","smiles":"CC(C)/C=C\\1/C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C","cluster_id":3364,"node_id":2544,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H23NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,11,13,17,23H,10H2,1-4H3/b16-11-","m_plus_h":"330.1700","m_plus_na":"352.1519","origin_reference":{"doi":"10.1016/j.fitote.2015.02.005","pmid":25704368,"authors":"Chen, Zi-Ming; Chen, He-Ping; Wang, Fang; Li, Zheng-Hui; Feng, Tao; Liu, Ji-Kai","title":"New triquinane and gymnomitrane sesquiterpenes from fermentation of the basidiomycete Antrodiella albocinnamomea","journal":"Fitoterapia","year":2015,"volume":"102","issue":null,"pages":"61-66"},"origin_organism":{"id":651,"type":"Fungus","genus":"Antrodiella","species":"albocinnamomea","taxon":{"id":1529,"name":"Antrodiella","rank":"genus","taxon_db":"mycobank","external_id":"17084","ncbi_id":81041,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1528,"name":"Phanerochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"80024","ncbi_id":396331}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2015.02.005","structure_smiles":"CC(C)/C=C\\1/C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013846"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},"smiles":"CC(C)\\C=C1\\C(C(=O)N(O)C1=O)C1=CC=C(OCC=C(C)C)C=C1","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=CIBYRBNESSOEJP-WJDWOHSUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002336","name":"Phenylpyrrolidines","chemont_id":"CHEMONTID:0002336","description":"Polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. 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These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.","substituents":["3-phenylpyrrolidine","Phenoxy compound","Phenol ether","Alkyl aryl ether","Monocyclic benzene moiety","Pyrrolidone","2-pyrrolidone","Benzenoid","Pyrrole","Dicarboximide","Lactam","Hydroxamic acid","Ether","Carboxylic acid derivative","Azacycle","Organic oxide","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002336","name":"Phenylpyrrolidines","chemont_id":"CHEMONTID:0002336","description":"Polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003033","name":"Dicarboximides","chemont_id":"CHEMONTID:0003033","description":"Carboxylic acid amides in which the two acyl groups linked to the central nitrogen atoms are carboacyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000376","name":"Hydroxamic acids","chemont_id":"CHEMONTID:0000376","description":"Compounds containing a hydroxamic acid functional group in which a hydroxylamine is inserted into a carboxylic acid. Its general structure is R-CO-NH-OH, with an R as an organic residue."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","pyrrolidin-2-ones (CHEBI:74223)","pyrroles (CHEBI:26455)","dicarboximide (CHEBI:35356)","lactam (CHEBI:24995)","hydroxamic acid (CHEBI:24650)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","pyrrolidines (CHEBI:38260)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","pyrrolidinone (CHEBI:38275)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","carboxamide (CHEBI:37622)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Peptide alkaloids"]}}