{"id":24341,"npaid":"NPA024341","original_name":"Pyreudione C","mol_formula":"C17H25NO3","mol_weight":"291.3910","exact_mass":"291.1834","inchikey":"QPGUMJSECSFGCC-GKVFCNOFSA-N","smiles":"CCCCCCC/C=C/C(=C/1\\C(=O)[C@@H]2CCCN2C1=O)/O","cluster_id":7443,"node_id":5091,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-11-14(19)15-16(20)13-10-9-12-18(13)17(15)21/h8,11,13,19H,2-7,9-10,12H2,1H3/b11-8+,15-14-/t13-/m0/s1","m_plus_h":"292.1907","m_plus_na":"314.1726","origin_reference":{"doi":"10.1002/anie.201603312","pmid":27294402,"authors":"Klapper, Martin; Götze, Sebastian; Barnett, Robert; Willing, Karsten; Stallforth, Pierre","title":"Bacterial Alkaloids Prevent Amoebal Predation","journal":"Angewandte Chemie International Edition","year":2016,"volume":"55","issue":"31","pages":"8944-8947"},"origin_organism":{"id":8546,"type":"Bacterium","genus":"Pseudomonas","species":"fluorescens HKI0770","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201603312","structure_smiles":"CCCCCCC/C=C/C(=C/1\\C(=O)[C@@H]2CCCN2C1=O)/O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002075"},{"external_db_name":"npmrd","external_db_code":"NP0015463"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000220","name":"Pyrrolizidines","chemont_id":"CHEMONTID:0000220","description":"Compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"smiles":"[H]\\C(CCCCCCC)=C(\\[H])/C(/O)=C1/C(=O)N2CCC[C@@]2([H])C1=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=QPGUMJSECSFGCC-GKVFCNOFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001323","name":"Pyrrolizidinones","chemont_id":"CHEMONTID:0001323","description":"Compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"ancestors":["Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Enols","Hydrocarbon derivatives","Ketones","Lactams","N-alkylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolidine-2-ones","Pyrrolidine-3-ones","Pyrrolidines","Pyrrolidones","Pyrrolizidines","Pyrrolizidinones","Tertiary carboxylic acid amides","Vinylogous acids"],"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 pyrrolizidinones. These are compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.","substituents":["Pyrrolizidinone","N-alkylpyrrolidine","3-pyrrolidone","2-pyrrolidone","Pyrrolidone","Vinylogous acid","Tertiary carboxylic acid amide","Pyrrolidine","Lactam","Ketone","Carboxamide group","Azacycle","Enol","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001323","name":"Pyrrolizidinones","chemont_id":"CHEMONTID:0001323","description":"Compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003032","name":"Pyrrolidine-3-ones","chemont_id":"CHEMONTID:0003032","description":"Pyrrolidines which bear a C=O group at position 3 of the pyrrolidine ring."},{"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/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrrolidinone (CHEBI:38275)","pyrrolidin-2-ones (CHEBI:74223)","N-alkylpyrrolidine (CHEBI:46775)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","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)","organic heterobicyclic compound (CHEBI:27171)","cyclic ketone (CHEBI:3992)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","pyrrolizines (CHEBI:38522)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrrolizidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}