{"id":1279,"npaid":"NPA001279","original_name":"(-)-2-(2-hydroxyethyl)clavam","mol_formula":"C7H11NO3","mol_weight":"157.1690","exact_mass":"157.0739","inchikey":"UEGDICIJUUEIOL-FSPLSTOPSA-N","smiles":"C1[C@H]2N(C1=O)C[C@@H](O2)CCO","cluster_id":853,"node_id":738,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1","m_plus_h":"158.0812","m_plus_na":"180.0631","origin_reference":{"doi":"10.1016/s0040-4039(01)90514-3","pmid":null,"authors":"Wanning, Martin; Zaehner, Hans; Krone, Bernd; Zeeck, Axel","title":"EIN NEUES ANTIFUNGISCHES β-LACTAM-ANTIBIOTICUM DER CLAVAM-REIHE","journal":"Tetrahedron Letters","year":1981,"volume":"22","issue":"27","pages":"2539-2540"},"origin_organism":{"id":871,"type":"Bacterium","genus":"Streptomyces","species":"antibioticus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(01)90514-3","structure_smiles":"C1[C@H]2N(C1=O)C[C@@H](O2)CCO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001151"},{"external_db_name":"npmrd","external_db_code":"NP0307070"}],"classyfire":{"class":{"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)."},"smiles":"[H][C@]12CC(=O)N1C[C@]([H])(CCO)O2","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=UEGDICIJUUEIOL-FSPLSTOPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000162","name":"Beta lactams","chemont_id":"CHEMONTID:0000162","description":"Organic compounds containing a four-member lactam (a cyclic amide)."},"ancestors":["1,4-oxazepines","Alcohols and polyols","Azacyclic compounds","Azetidines","Azolidines","Beta lactams","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Clavams","Hydrocarbon derivatives","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazepines","Oxazolidines","Primary alcohols","Tertiary carboxylic acid 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 clavams. These are organic compounds containing a 4-oxa-1-azabicyclo[3.2.0]heptan-7-one moiety. Clavams are similar to penams, but with an oxygen substituted for the sulfur in the penam skeleton.","substituents":["Clavam","Para-oxazepine","Oxazolidine","Tertiary carboxylic acid amide","Azetidine","Carboxamide group","Azacycle","Carboxylic acid derivative","Oxacycle","Organic oxide","Primary alcohol","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Alcohol","Carbonyl group","Organic nitrogen compound","Hydrocarbon derivative","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000169","name":"Clavams","chemont_id":"CHEMONTID:0000169","description":"Organic compounds containing a 4-oxa-1-azabicyclo[3.2.0]heptan-7-one moiety. Clavams are similar to penams, but with an oxygen substituted for the sulfur in the penam skeleton."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001339","name":"1,4-oxazepines","chemont_id":"CHEMONTID:0001339","description":"Organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively."},{"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/C0000108","name":"Oxazolidines","chemont_id":"CHEMONTID:0000108","description":"Compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000102","name":"Azetidines","chemont_id":"CHEMONTID:0000102","description":"Organic compounds containing a saturated four-member heterocycle where one nitrogen atom replaces a carbon atom."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:81030","annotations":["penams"]}],"predicted_chebi_terms":["oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxamide (CHEBI:37622)","oxazolidines (CHEBI:38329)","azetidines (CHEBI:38777)","primary alcohol (CHEBI:15734)","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)","penams (CHEBI:35992)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","lactam (CHEBI:24995)","beta-lactam (CHEBI:35627)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Clavams"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["β-lactams"]}}