{"id":26863,"npaid":"NPA026863","original_name":"Neoenterocin A","mol_formula":"C20H18O6","mol_weight":"354.3580","exact_mass":"354.1103","inchikey":"JBIMWARAATZDME-YKWSONSWSA-N","smiles":"CO/C(C)=C/C1=C2C(=O)C[C@@H](O)CC2=C(C(=O)C(=O)C2=CC=CC=C2)O1","cluster_id":8132,"node_id":5526,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H18O6/c1-11(25-2)8-16-17-14(9-13(21)10-15(17)22)20(26-16)19(24)18(23)12-6-4-3-5-7-12/h3-8,13,21H,9-10H2,1-2H3/b11-8+/t13-/m0/s1","m_plus_h":"355.1176","m_plus_na":"377.0995","origin_reference":{"doi":"10.1021/acs.orglett.9b03460","pmid":31657934,"authors":"Zheng, Liujuan; Jiang, Xiaodong; Zhang, Qingbo; Zhu, Yiguang; Zhang, Haibo; Zhang, Wenjun; Saurav, Kumar; Liu, Jinsong; Zhang, Changsheng","title":"Discovery and Biosynthesis of Neoenterocins Indicate a Skeleton Rearrangement of Enterocin","journal":"Organic Letters","year":2019,"volume":"21","issue":"22","pages":"9066-9070"},"origin_organism":{"id":9600,"type":"Bacterium","genus":"Streptomyces","species":"sp. SCSIO 11863","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.9b03460","structure_smiles":"CO/C(C)=C/C1=C2C(=O)C[C@@H](O)CC2=C(C(=O)C(=O)C2=CC=CC=C2)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002366"},{"external_db_name":"npmrd","external_db_code":"NP0020755"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CO\\C(C)=C\\c1oc(C(=O)C(=O)c2ccccc2)c2C[C@H](O)CC(=O)c12","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=JBIMWARAATZDME-YKWSONSWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Alcohols and polyols","Alpha-diketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Furanoid fatty acids","Furans","Heteroaromatic compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Isobenzofurans","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as furanoid fatty acids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["2-benzofurans (CHEBI:38831)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","hydroxy fatty acid (CHEBI:24654)","alpha-diketone (CHEBI:51869)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","heterocyclic fatty acid (CHEBI:48847)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Chalcones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Flavonoids"]}}