{"id":17908,"npaid":"NPA017908","original_name":"Cochinmicin IV","mol_formula":"C46H46ClN7O13","mol_weight":"940.3630","exact_mass":"939.2842","inchikey":"IGUQVVLOCYHROT-SUDNLDJISA-N","smiles":"C[C@@H]1[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)C2=CC(=CC(=C2)O)O)C3=CC(=CC(=C3)O)O)CO)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C6=CC=C(N6)Cl","cluster_id":1894,"node_id":1527,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C46H46ClN7O13/c1-23-37(52-42(62)34(15-25-10-6-3-7-11-25)49-40(60)32-12-13-36(47)48-32)44(64)50-33(14-24-8-4-2-5-9-24)41(61)51-35(22-55)43(63)53-38(26-16-28(56)20-29(57)17-26)45(65)54-39(46(66)67-23)27-18-30(58)21-31(59)19-27/h2-13,16-21,23,33-35,37-39,48,55-59H,14-15,22H2,1H3,(H,49,60)(H,50,64)(H,51,61)(H,52,62)(H,53,63)(H,54,65)/t23-,33+,34+,35-,37-,38-,39+/m1/s1","m_plus_h":"940.2915","m_plus_na":"962.2734","origin_reference":{"doi":"10.7164/antibiotics.45.1792","pmid":1468988,"authors":"LAM, Y. K. TONY; ZINK, DEBORAH L.; WILLIAMS, DAVID L.; BURGESS, BRUCE W.","title":"Additional cochinmicins from A Microbispora sp","journal":"Journal of Antibiotics","year":1992,"volume":"45","issue":"11","pages":"1792-1794"},"origin_organism":{"id":2076,"type":"Bacterium","genus":"Microbispora","species":"sp.","taxon":{"id":208,"name":"Microbispora","rank":"genus","taxon_db":"lpsn","external_id":"516081","ncbi_id":2005,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":206,"name":"Streptosporangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2004}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.45.1792","structure_smiles":"C[C@@H]1[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)C2=CC(=CC(=C2)O)O)C3=CC(=CC(=C3)O)O)CO)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C6=CC=C(N6)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005010"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]1NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=C(Cl)N1)C1=CC(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1","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=IGUQVVLOCYHROT-SUDNLDJISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","2-heteroaryl carboxamides","Alcohols and polyols","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolide lactams","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoids and polyketides","Primary alcohols","Pyrrole carboxamides","Pyrrole carboxylic acids and derivatives","Pyrroles","Resorcinols","Secondary carboxylic acid amides","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as cyclic depsipeptides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylalanine derivative (CHEBI:25985)","lactam (CHEBI:24995)","macrolide (CHEBI:25106)","azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","alpha-amino acid ester (CHEBI:46874)","amino acid amide (CHEBI:22475)","amphetamines (CHEBI:35338)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","pyrroles (CHEBI:26455)","resorcinols (CHEBI:33572)","phenols (CHEBI:33853)","organochlorine compound (CHEBI:36683)","fatty amide (CHEBI:29348)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","benzenediols (CHEBI:33570)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}