{"id":8205,"npaid":"NPA008205","original_name":"Cephamycin C","mol_formula":"C16H22N4O9S","mol_weight":"446.4380","exact_mass":"446.1107","inchikey":"LXWBXEWUSAABOA-YQIDSGEHSA-N","smiles":"CO[C@@]1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCCC(C(=O)O)N","cluster_id":3550,"node_id":2674,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8?,14?,16-/m0/s1","m_plus_h":"447.1180","m_plus_na":"469.0999","origin_reference":{"doi":"10.1128/aac.2.3.122","pmid":4790552,"authors":"Stapley, E O; Jackson, M; Hernandez, S; Zimmerman, S B; Currie, S A; Mochales, S; Mata, J M; Woodruff, H B; Hendlin, D","title":"Cephamycins, a new family of β-lactam antibiotics. I. Production by actinomycetes, including Streptomyces lactamdurans sp. n","journal":"Antimicrobial Agents and Chemotherapy","year":1972,"volume":"2","issue":"3","pages":"122-131"},"origin_organism":{"id":36,"type":"Bacterium","genus":"Actinomyces","species":"sp.","taxon":{"id":245,"name":"Actinomyces","rank":"genus","taxon_db":"lpsn","external_id":"515038","ncbi_id":1654,"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":243,"name":"Actinomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":2037},{"id":244,"name":"Actinomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2049}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1128/aac.2.3.122","structure_smiles":"CO[C@@]1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCCC(C(=O)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000319"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005435930%3%Cephamycin&C"},{"external_db_name":"npmrd","external_db_code":"NP0021457"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=LXWBXEWUSAABOA-YQIDSGEHSA-N"}],"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":"CO[C@]1(NC(=O)CCCC(N)C(O)=O)C2SCC(COC(N)=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=LXWBXEWUSAABOA-YQIDSGEHSA-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":["1,3-thiazines","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azetidines","Beta lactams","Carbamate esters","Carbamic acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Cephalosporin 3'-carbamates","Cephalosporins","Cephamycins","Cephems","Chemical entities","Dialkylthioethers","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Heterocyclic fatty acids","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","Medium-chain fatty acids","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Primary amines","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Thiazines","Thioethers","Thiohemiaminal derivatives"],"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 cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group.","substituents":["Cephalosporin 3'-carbamate","Cephamycin","N-acyl-alpha amino acid or derivatives","Alpha-amino acid","Alpha-amino acid or derivatives","Medium-chain fatty acid","Heterocyclic fatty acid","Meta-thiazine","N-acyl-amine","Fatty amide","Fatty acyl","Dicarboxylic acid or derivatives","Tertiary carboxylic acid amide","Carbamic acid ester","Carbonic acid derivative","Secondary carboxylic acid amide","Azetidine","Amino acid","Carboxamide group","Amino acid or derivatives","Azacycle","Carboxylic acid derivative","Carboxylic acid","Dialkylthioether","Hemithioaminal","Thioether","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Amine","Organic oxide","Primary amine","Primary aliphatic amine","Organooxygen compound","Organonitrogen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004410","name":"Cephalosporin 3'-carbamates","chemont_id":"CHEMONTID:0004410","description":"Cephalosporins that are substituted at the 3'-position by a carbamate group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000168","name":"Cephems","chemont_id":"CHEMONTID:0000168","description":"Organic compounds containing the 5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one nucleus."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000173","name":"Cephalosporins","chemont_id":"CHEMONTID:0000173","description":"Compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001458","name":"Cephamycins","chemont_id":"CHEMONTID:0001458","description":"Compounds containing a the cephalosporin (oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid) nucleus, with an alkyloxy group attached to the C6 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002404","name":"Alpha amino acids","chemont_id":"CHEMONTID:0002404","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001347","name":"1,3-thiazines","chemont_id":"CHEMONTID:0001347","description":"Organic compounds containing 1,3-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 3 respectively, as well as two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001162","name":"Carbamate esters","chemont_id":"CHEMONTID:0001162","description":"Compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"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/C0000364","name":"Organic carbonic acids and derivatives","chemont_id":"CHEMONTID:0000364","description":"Compounds comprising the organic carbonic acid or a derivative thereof."},{"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/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/C0001666","name":"Thiohemiaminal derivatives","chemont_id":"CHEMONTID:0001666","description":"Compounds containing the thiohemiaminal group with the general structure R1SC(R2)(R3)N(R4)R5 (R1-R5=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two 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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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":["cephamycin (CHEBI:55429)","N-acyl-amino acid (CHEBI:51569)","alpha-amino acid (CHEBI:33704)","medium-chain fatty acid (CHEBI:59554)","heterocyclic fatty acid (CHEBI:48847)","fatty amide (CHEBI:29348)","dicarboxylic acid (CHEBI:35692)","1,3-thiazine (CHEBI:46975)","carbamate ester (CHEBI:23003)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","azetidines (CHEBI:38777)","organooxygen compound (CHEBI:36963)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organosulfur compound (CHEBI:33261)","aliphatic sulfide (CHEBI:22327)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","cephalosporin (CHEBI:23066)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactam (CHEBI:24995)","beta-lactam (CHEBI:35627)","cephem (CHEBI:38311)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","thiazine (CHEBI:38326)","carbon oxoacid (CHEBI:35605)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Heterocyclic fatty acids (FA0115)","N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Cephalosporins","Cephamycins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["β-lactams"]}}