{"id":32223,"npaid":"NPA032223","original_name":"Youssoufene B1","mol_formula":"C18H18O2","mol_weight":"266.3400","exact_mass":"266.1307","inchikey":"ODPDWQHBVRLWMV-JTWCGSJHSA-N","smiles":"C/C=C/C=C\\C=C\\C=C/C1=CC=CC=C1/C=C/C(=O)O","cluster_id":80,"node_id":75,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H18O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)14-15-18(19)20/h2-15H,1H3,(H,19,20)/b3-2+,5-4-,7-6+,11-8-,15-14+","m_plus_h":"267.1380","m_plus_na":"289.1199","origin_reference":{"doi":"10.1021/acs.orglett.9b04559","pmid":31891272,"authors":"Li, Huayue; Liu, Jing; Deng, Zirong; Li, Tong; Liu, Zengzhi; Che, Qian; Li, Wenli","title":"Genetic Manipulation of an Aminotransferase Family Gene dtlA Activates Youssoufenes in Marine-Derived Streptomyces youssoufiensis.","journal":"Organic Letters","year":2020,"volume":"22","issue":"2","pages":"729-733"},"origin_organism":{"id":9516,"type":"Bacterium","genus":"Streptomyces","species":"youssoufiensis OUC6819","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":"10.1021/acs.orglett.9b04559","structure_smiles":"C/C=C/C=C\\C=C\\C=C/C1=CC=CC=C1/C=C/C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002510"},{"external_db_name":"mibig","external_db_code":"BGC0002547"},{"external_db_name":"npmrd","external_db_code":"NP0160162"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000476","name":"Cinnamic acids and derivatives","chemont_id":"CHEMONTID:0000476","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid."},"smiles":"C\\C=C\\C=C/C=C/C=C\\c1ccccc1\\C=C\\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=ODPDWQHBVRLWMV-JTWCGSJHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002504","name":"Cinnamic acids","chemont_id":"CHEMONTID:0002504","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},"ancestors":["Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cinnamic acids","Cinnamic acids and derivatives","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenylpropanoids and polyketides","Styrenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.","substituents":["Cinnamic acid","Styrene","Benzenoid","Monocyclic benzene moiety","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002504","name":"Cinnamic acids","chemont_id":"CHEMONTID:0002504","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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."},{"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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["styrenes (CHEBI:26799)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cinnamic acids (CHEBI:23252)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","olefinic compound (CHEBI:78840)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}