{"id":20142,"npaid":"NPA020142","original_name":"Teicoplanin A2-3","mol_formula":"C88H97Cl2N9O33","mol_weight":"1879.6800","exact_mass":"1877.5566","inchikey":"BJNLLBUOHPVGFT-PKMGYIMSSA-N","smiles":"CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=CC(=CC(=C7C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)[C@H](C(=O)N[C@H](CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O","cluster_id":1422,"node_id":1182,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1","m_plus_h":"1878.5639","m_plus_na":"1900.5458","origin_reference":{"doi":"10.1021/ja00329a044","pmid":null,"authors":"Barna, Jennifer C. J.; Williams, Dudley H.; Stone, David J. M.; Leung, T.-W. Christina; Doddrell, David M.","title":"Structure Elucidation of the Teicoplanin Antibiotics","journal":"Journal of the American Chemical Society","year":1984,"volume":"106","issue":"17","pages":"4895-4902"},"origin_organism":{"id":1582,"type":"Bacterium","genus":"Actinoplanes","species":"teichomyceticus","taxon":{"id":248,"name":"Actinoplanes","rank":"genus","taxon_db":"lpsn","external_id":"515039","ncbi_id":1865,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00329a044","structure_smiles":"CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=CC(=CC(=C7C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)[C@H](C(=O)N[C@H](CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721527%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721528%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721529%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721530%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721531%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721532%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721533%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721534%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721535%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721536%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721537%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721538%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721539%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721540%3%Teichomycin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721541%3%Teichomycin"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=BJNLLBUOHPVGFT-PKMGYIMSSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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They contain at least one carbon atom and heteroatom."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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/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":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:34996","annotations":["teicoplanin A2"]}],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","amino sugar (CHEBI:28963)","glycoside (CHEBI:24400)","N-acyl-hexosamine (CHEBI:21656)","amino acid amide (CHEBI:22475)","aromatic ether (CHEBI:35618)","aralkylamine (CHEBI:18000)","phenols (CHEBI:33853)","organochlorine compound (CHEBI:36683)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","fatty amide (CHEBI:29348)","acetamides (CHEBI:22160)","lactam (CHEBI:24995)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","carbonyl compound (CHEBI:36586)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","acetal (CHEBI:59769)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organonitrogen compound (CHEBI:35352)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","benzenoid aromatic compound (CHEBI:33836)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organic heterocyclic compound (CHEBI:24532)","lipid (CHEBI:18059)","amide (CHEBI:32988)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Acylaminosugars (SL01)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["Vancomycins and Teicoplanins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}