{"id":10250,"npaid":"NPA010250","original_name":"U-77864","mol_formula":"C10H13NO2","mol_weight":"179.2190","exact_mass":"179.0946","inchikey":"LKTRKUPEDMMAQL-UHFFFAOYSA-N","smiles":"CC1=CC=CC=C1C(CC(=O)N)O","cluster_id":4131,"node_id":1836,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)9(12)6-10(11)13/h2-5,9,12H,6H2,1H3,(H2,11,13)","m_plus_h":"180.1019","m_plus_na":"202.0838","origin_reference":{"doi":"10.7164/antibiotics.45.1827","pmid":1490873,"authors":"HARPER, DON E.; WELCH, DANNY R.;","title":"Isolation, purification, synthesis, and antiinvasive/antimetastatic activity of U-77863 AND U-77864 from Streptomyces griseoluteus, strain WS6724","journal":"Journal of Antibiotics","year":1992,"volume":"45","issue":"12","pages":"1827-1836"},"origin_organism":{"id":3341,"type":"Bacterium","genus":"Streptomyces","species":"griseoluteus","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.45.1827","structure_smiles":"CC1=CC=CC=C1C(CC(=O)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005128"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CC1=CC=CC=C1C(O)CC(N)=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=LKTRKUPEDMMAQL-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},"ancestors":["Alcohols and polyols","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary carboxylic acid amides","Secondary alcohols","Toluenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as toluenes. 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They contain at least one carbon atom and heteroatom."},{"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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty amide (CHEBI:29348)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aromatic alcohol (CHEBI:33854)","toluenes (CHEBI:27024)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}