{"id":23914,"npaid":"NPA023914","original_name":"Microansamycin F","mol_formula":"C17H19NO5","mol_weight":"317.3410","exact_mass":"317.1263","inchikey":"WSDCKSMAFSJOAH-ASRQIJNFSA-N","smiles":"CC1C(=O)/C(=C/[C@@H]2[C@H](CCC3=CC(=CC(=C3O2)NC1=O)O)O)/C","cluster_id":7306,"node_id":5008,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H19NO5/c1-8-5-14-13(20)4-3-10-6-11(19)7-12(16(10)23-14)18-17(22)9(2)15(8)21/h5-7,9,13-14,19-20H,3-4H2,1-2H3,(H,18,22)/b8-5+/t9?,13-,14+/m0/s1","m_plus_h":"318.1336","m_plus_na":"340.1155","origin_reference":{"doi":"10.1021/acs.orglett.7b04018","pmid":29412682,"authors":"Wang, Jianxiong; Li, Wen; Wang, Haoxin; Lu, Chunhua","title":"Pentaketide Ansamycin Microansamycins A-I from Micromonospora sp. Reveal Diverse Post-PKS Modifications","journal":"Organic Letters","year":2018,"volume":"20","issue":"4","pages":"1058-1061"},"origin_organism":{"id":777,"type":"Bacterium","genus":"Micromonospora","species":"sp.","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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/acs.orglett.7b04018","structure_smiles":"CC1C(=O)/C(=C/[C@@H]2[C@H](CCC3=CC(=CC(=C3O2)NC1=O)O)O)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001666"},{"external_db_name":"npmrd","external_db_code":"NP0017610"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H]\\C1=C(C)/C(=O)C([H])(C)C(O)=NC2=C3O[C@@]1([H])[C@@]([H])(O)CCC3=CC(O)=C2","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=WSDCKSMAFSJOAH-ASRQIJNFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic ketones","Ethers","Hydrocarbon derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenols","Polyols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as alkyl aryl ethers. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic ether (CHEBI:35618)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Ansa macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}