{"id":32222,"npaid":"NPA032222","original_name":"Youssoufene A1","mol_formula":"C36H40O4","mol_weight":"536.7120","exact_mass":"536.2927","inchikey":"PBGNPVWDTRYFBH-GSOXOQHNSA-N","smiles":"C/C=C/C=C\\C=C\\C=C/C1=CC=CC=C1[C@@H](CC(=O)O)[C@@H]1C=C/C(=C\\CC(=O)O)[C@@H](/C=C\\C=C\\C=C/C=C/C)C1","cluster_id":9383,"node_id":6288,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H40O4/c1-3-5-7-9-11-13-15-19-30-20-17-18-22-33(30)34(28-36(39)40)32-24-23-29(25-26-35(37)38)31(27-32)21-16-14-12-10-8-6-4-2/h3-25,31-32,34H,26-28H2,1-2H3,(H,37,38)(H,39,40)/b5-3+,6-4+,9-7-,10-8-,13-11+,14-12+,19-15-,21-16-,29-25+/t31-,32+,34-/m0/s1","m_plus_h":"537.3000","m_plus_na":"559.2819","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@@H](CC(=O)O)[C@@H]1C=C/C(=C\\CC(=O)O)[C@@H](/C=C\\C=C\\C=C/C=C/C)C1","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":"NP0170564"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},"smiles":"C\\C=C\\C=C/C=C/C=C\\[C@H]1C[C@@H](C=C\\C1=C/CC(O)=O)[C@H](CC(O)=O)c1ccccc1\\C=C/C=C/C=C\\C=C\\C","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=PBGNPVWDTRYFBH-GSOXOQHNSA-N","subclass":null,"ancestors":["Aromatic monoterpenoids","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Lipids and lipid-like molecules","Menthane monoterpenoids","Monocyclic monoterpenoids","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenylpropanoic acids","Phenylpropanoids and polyketides","Prenol lipids","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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.","substituents":["3-phenylpropanoic-acid","P-menthane monoterpenoid","Monoterpenoid","Monocyclic monoterpenoid","Aromatic monoterpenoid","Styrene","Benzenoid","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","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/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001401","name":"Menthane monoterpenoids","chemont_id":"CHEMONTID:0001401","description":"Monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid 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":["monoterpenoid (CHEBI:25409)","p-menthane monoterpenoid (CHEBI:25186)","styrenes (CHEBI:26799)","dicarboxylic acid (CHEBI:35692)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Menthane monoterpenoids (PR010209)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}