{"id":4850,"npaid":"NPA004850","original_name":"Pestalactam B","mol_formula":"C10H13NO4","mol_weight":"211.2170","exact_mass":"211.0845","inchikey":"XIZXAOCEYPTCMX-UHFFFAOYSA-N","smiles":"CC(C)(CC1=CC(=O)C(=CC(=O)N1)O)O","cluster_id":2456,"node_id":1927,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H13NO4/c1-10(2,15)5-6-3-7(12)8(13)4-9(14)11-6/h3-4,15H,5H2,1-2H3,(H,11,14)(H,12,13)","m_plus_h":"212.0918","m_plus_na":"234.0737","origin_reference":{"doi":"10.1039/b924169h","pmid":20449480,"authors":"Davis, Rohan A; Carroll, Anthony R; Andrews, Katherine T; Boyle, Glen M; Tran, Truc Linh; Healy, Peter C; Kalaitzis, John A; Shivas, Roger G","title":"Pestalactams A-C: novel caprolactams from the endophytic fungus Pestalotiopsis sp","journal":"Organic & Biomolecular Chemistry","year":2010,"volume":"8","issue":"8","pages":"1785-1790"},"origin_organism":{"id":462,"type":"Fungus","genus":"Pestalotiopsis","species":"sp.","taxon":{"id":1041,"name":"Pestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"9272","ncbi_id":37840,"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":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1036,"name":"Sporocadaceae","rank":"family","taxon_db":"mycobank","external_id":"81408","ncbi_id":1812776}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/b924169h","structure_smiles":"CC(C)(CC1=CC(=O)C(=CC(=O)N1)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009205"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000069","name":"Azepines","chemont_id":"CHEMONTID:0000069","description":"Organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom."},"smiles":"CC(C)(O)Cc1cc(=O)c(O)cc(=O)[nH]1","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=XIZXAOCEYPTCMX-UHFFFAOYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Azacyclic compounds","Azepines","Carbonyl compounds","Chemical entities","Cyclic ketones","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Tertiary alcohols","Vinylogous acids","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.","substituents":["Azepine","Tertiary alcohol","Vinylogous acid","Heteroaromatic compound","Vinylogous amide","Lactam","Cyclic ketone","Azacycle","Alcohol","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000069","name":"Azepines","chemont_id":"CHEMONTID:0000069","description":"Organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","enamine (CHEBI:47989)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","lactam (CHEBI:24995)","cyclic ketone (CHEBI:3992)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","azepine (CHEBI:48105)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}