{"id":21029,"npaid":"NPA021029","original_name":"Asparenomycin A","mol_formula":"C14H16N2O6S","mol_weight":"340.3570","exact_mass":"340.0729","inchikey":"KJQZKTFSANMFQJ-KDYKCUIDSA-N","smiles":"CC(=O)N/C=C/S(=O)C1=C(C(=O)O)N2C(=O)/C(=C(\\C)CO)C2C1","cluster_id":6587,"node_id":4565,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H16N2O6S/c1-7(6-17)11-9-5-10(23(22)4-3-15-8(2)18)12(14(20)21)16(9)13(11)19/h3-4,9,17H,5-6H2,1-2H3,(H,15,18)(H,20,21)/b4-3+,11-7+","m_plus_h":"341.0802","m_plus_na":"363.0621","origin_reference":{"doi":"10.7164/antibiotics.34.909","pmid":6974725,"authors":"Tanaka K; Shoji J; Terui Y; Tsuji N; Kondo E; Mayama M; Kawamura Y; Hattori T; Matsumoto K; Yoshida T","title":"ASPARENOMYCIN A, A NEW CARBAPENEM ANTIBIOTIC","journal":"Journal of Antibiotics","year":1981,"volume":"34","issue":"7","pages":"909-911"},"origin_organism":{"id":6250,"type":"Bacterium","genus":"Streptomyces","species":"tokunonesis sp. nov. PA-31088","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":"10.7164/antibiotics.34.909","structure_smiles":"CC(=O)N/C=C/S(=O)C1=C(C(=O)O)N2C(=O)/C(=C(\\C)CO)C2C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022004"}],"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":"CC(=O)N\\C=C\\S(=O)C1=C(N2C(C1)\\C(=C(\\C)CO)C2=O)C(O)=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=KJQZKTFSANMFQJ-KDYKCUIDSA-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":["Acetamides","Alcohols and polyols","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azepines","Azetidines","Beta lactams","Carbapenems","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Lactams","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Primary alcohols","Pyrroline carboxylic acids","Pyrroline carboxylic acids and derivatives","Pyrrolines","Secondary carboxylic acid amides","Sulfinyl compounds","Sulfoxides","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 carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid.","substituents":["Carbapenem","Alpha-amino acid or derivatives","Pyrroline carboxylic acid","Pyrroline carboxylic acid or derivatives","Azepine","Acetamide","Tertiary carboxylic acid amide","Pyrroline","Azetidine","Carboxamide group","Sulfoxide","Secondary carboxylic acid amide","Azacycle","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Sulfinyl compound","Organic oxygen compound","Organic nitrogen compound","Alcohol","Carbonyl group","Hydrocarbon derivative","Organonitrogen compound","Organooxygen compound","Organosulfur compound","Primary alcohol","Organic oxide","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000167","name":"Carbapenems","chemont_id":"CHEMONTID:0000167","description":"Beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002417","name":"Pyrroline carboxylic acids","chemont_id":"CHEMONTID:0002417","description":"Heterocyclic compounds containing a pyrroline ring substituted by one or more carboxylic acid groups."},{"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."},{"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/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000491","name":"Sulfoxides","chemont_id":"CHEMONTID:0000491","description":"Compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0003130","name":"Sulfinyl compounds","chemont_id":"CHEMONTID:0003130","description":"Organic compounds containing a sulfinyl group with the general formula RS(=O)R' (R = organyl, R' = any atom but O)."},{"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."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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)."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","pyrroline (CHEBI:23763)","carboxylic acid (CHEBI:33575)","azepine (CHEBI:48105)","carboxamide (CHEBI:37622)","acetamides (CHEBI:22160)","sulfoxide (CHEBI:35813)","azetidines (CHEBI:38777)","monocarboxylic acid (CHEBI:25384)","organonitrogen heterocyclic compound (CHEBI:38101)","sulfinic acid derivative (CHEBI:37784)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","carbapenems (CHEBI:46633)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","organosulfur compound (CHEBI:33261)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lactam (CHEBI:24995)","beta-lactam (CHEBI:35627)","carboxylic acid anion (CHEBI:29067)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbapenems"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["β-lactams"]}}