{"id":16447,"npaid":"NPA016447","original_name":"MM 17880","mol_formula":"C13H18N2O8S2","mol_weight":"394.4270","exact_mass":"394.0505","inchikey":"HZYSJDYRQDXUAB-IONOHQLYSA-N","smiles":"CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1","cluster_id":1206,"node_id":1025,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/t6-,8+,10-/m0/s1","m_plus_h":"395.0578","m_plus_na":"417.0397","origin_reference":{"doi":"10.7164/antibiotics.32.295","pmid":468716,"authors":"Hood, J D; Box, S J; Verrall, M S","title":"Olivanic acids, a family of β-lactam antibiotics with β-lactamase inhibitory properties produced by Streptomyces species. II. Isolation and characterisation of the olivanic acids MM 4550, MM 13902 and MM 17880 from Streptomyces olivaceus","journal":"Journal of Antibiotics","year":1979,"volume":"32","issue":"4","pages":"295"},"origin_organism":{"id":1348,"type":"Bacterium","genus":"Streptomyces","species":"olivaceus","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.32.295","structure_smiles":"CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021435"},{"external_db_name":"npmrd","external_db_code":"NP0295087"}],"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(OS(O)(=O)=O)C1C2CC(SCCNC(C)=O)=C(N2C1=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=HZYSJDYRQDXUAB-UHFFFAOYSA-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","Alkyl sulfates","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","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Pyrroline carboxylic acids","Pyrroline carboxylic acids and derivatives","Pyrrolines","Secondary carboxylic acid amides","Sulfenyl compounds","Sulfuric acid esters","Sulfuric acid monoesters","Tertiary carboxylic acid amides","Thienamycins","Thioenol ethers","Thioethers","Vinylogous thioesters"],"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 thienamycins. These are beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain.","substituents":["Thienamycin","Alpha-amino acid or derivatives","Pyrroline carboxylic acid","Pyrroline carboxylic acid or derivatives","Azepine","Vinylogous thioester","Sulfuric acid ester","Alkyl sulfate","Sulfuric acid monoester","Sulfate-ester","Organic sulfuric acid or derivatives","Acetamide","Pyrroline","Tertiary carboxylic acid amide","Azetidine","Carboxamide group","Secondary carboxylic acid amide","Thioenolether","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Azacycle","Sulfenyl compound","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Organic oxide","Organic nitrogen compound","Carbonyl group","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002362","name":"Thienamycins","chemont_id":"CHEMONTID:0002362","description":"Beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain."},"intermediate_nodes":[{"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."}],"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/C0004020","name":"Vinylogous thioesters","chemont_id":"CHEMONTID:0004020","description":"Organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003456","name":"Alkyl sulfates","chemont_id":"CHEMONTID:0003456","description":"Organic compounds containing a sulfate group that carries an alkyl group through an ether group."},{"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/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/C0002352","name":"Thioenol ethers","chemont_id":"CHEMONTID:0002352","description":"Compounds containing the enol ether functional group, with the formula R3SCR2=CR1."},{"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/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/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"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)","organosulfur compound (CHEBI:33261)","sulfuric ester (CHEBI:26819)","alkyl sulfate (CHEBI:29281)","acetamides (CHEBI:22160)","carboxamide (CHEBI:37622)","organic sulfide (CHEBI:16385)","azetidines (CHEBI:38777)","organonitrogen heterocyclic compound (CHEBI:38101)","monocarboxylic acid (CHEBI:25384)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","carbapenems (CHEBI:46633)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","sulfuric acid derivative (CHEBI:37826)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","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"]}}