{"id":18944,"npaid":"NPA018944","original_name":"Sesbanimide C","mol_formula":"C15H23NO6","mol_weight":"313.3500","exact_mass":"313.1525","inchikey":"VKQRRWLLTOYXGE-UHFFFAOYSA-N","smiles":"CC1C(=C)COC1(C(C(CC2CC(=O)NC(=O)C2)O)OC)O","cluster_id":6156,"node_id":3753,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H23NO6/c1-8-7-22-15(20,9(8)2)14(21-3)11(17)4-10-5-12(18)16-13(19)6-10/h9-11,14,17,20H,1,4-7H2,2-3H3,(H,16,18,19)","m_plus_h":"314.1598","m_plus_na":"336.1417","origin_reference":{"doi":"10.7164/antibiotics.51.64","pmid":9580130,"authors":"Acebal; Alcazar; Canedo; De La Calle; Rodriguez; Romero; Fernandez Puentes","title":"Two marine agrobacterium producers of Sesbanimide antibiotics","journal":"Journal of Antibiotics","year":1998,"volume":"51","issue":"1","pages":"64-67"},"origin_organism":{"id":5475,"type":"Bacterium","genus":"Agrobacterium","species":"sp. (PH-A034C)","taxon":{"id":14,"name":"Agrobacterium","rank":"genus","taxon_db":"lpsn","external_id":"515059","ncbi_id":357,"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":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":12,"name":"Rhizobiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":13,"name":"Rhizobiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":82115}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.51.64","structure_smiles":"CC1C(=C)COC1(C(C(CC2CC(=O)NC(=O)C2)O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002082"},{"external_db_name":"npmrd","external_db_code":"NP0023702"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},"smiles":"COC(C(O)CC1CC(=O)NC(=O)C1)C1(O)OCC(=C)C1C","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=VKQRRWLLTOYXGE-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Dialkyl ethers","Dicarboximides","Ethers","Hemiacetals","Hydrocarbon derivatives","Lactams","N-unsubstituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxolanes","Piperidinediones","Piperidines","Piperidinones","Secondary alcohols"],"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 piperidinediones. These are compounds containing a piperidine ring which bears two ketones.","substituents":["Piperidinedione","Delta-lactam","Carboxylic acid imide","Dicarboximide","Carboxylic acid imide, n-unsubstituted","Oxolane","Hemiacetal","Lactam","Secondary alcohol","Carboxylic acid derivative","Dialkyl ether","Ether","Oxacycle","Azacycle","Organic oxide","Carbonyl group","Organopnictogen compound","Organic oxygen compound","Hydrocarbon derivative","Alcohol","Organonitrogen compound","Organooxygen compound","Organic nitrogen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001582","name":"Piperidinediones","chemont_id":"CHEMONTID:0001582","description":"Compounds containing a piperidine ring which bears two ketones."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"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/C0001659","name":"N-unsubstituted carboxylic acid imides","chemont_id":"CHEMONTID:0001659","description":"Compounds comprising an N-unsubstituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R1,R2,R3=H, alkyl, aryl)."},{"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/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/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["delta-lactam (CHEBI:77727)","oxolanes (CHEBI:26912)","dicarboximide (CHEBI:35356)","secondary alcohol (CHEBI:35681)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","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)","carbonyl compound (CHEBI:36586)","piperidones (CHEBI:48589)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactam (CHEBI:24995)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","piperidines (CHEBI:26151)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Piperidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Lysine alkaloids"]}}