{"id":26783,"npaid":"NPA026783","original_name":"Ansaseomycin A","mol_formula":"C32H35NO8","mol_weight":"561.6310","exact_mass":"561.2363","inchikey":"YOHNPDDBVKZQEA-ASHDVBNSSA-N","smiles":"CC1=C(O)C2=C3C(=O)[C@@H]4[C@@H](C=C[C@@H]5CC(=O)N[C@]54C(=O)C3=C1O)/C=C(\\CC(C)C)C(=O)[C@@H](C)[C@H](O)/C=C/[C@@H](C)C2=O","cluster_id":8104,"node_id":5500,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H35NO8/c1-13(2)10-18-11-17-7-8-19-12-21(35)33-32(19)25(17)30(40)22-23(28(38)16(5)29(39)24(22)31(32)41)26(36)14(3)6-9-20(34)15(4)27(18)37/h6-9,11,13-15,17,19-20,25,34,38-39H,10,12H2,1-5H3,(H,33,35)/b9-6+,18-11+/t14-,15+,17+,19-,20-,25+,32-/m1/s1","m_plus_h":"562.2436","m_plus_na":"584.2255","origin_reference":{"doi":"10.1021/acs.orglett.9b01237","pmid":31033301,"authors":"Liu, Shuang He; Wang, Wen; Wang, Kai Biao; Zhang, Bo; Li, Wei; Shi, Jing; Jiao, Rui Hua; Tan, Ren Xiang; Ge, Hui Ming","title":"Heterologous Expression of a Cryptic Giant Type i PKS Gene Cluster Leads to the Production of Ansaseomycin","journal":"Organic Letters","year":2019,"volume":"21","issue":"10","pages":"3785-3788"},"origin_organism":{"id":9587,"type":"Bacterium","genus":"Streptomyces","species":"seoulensis A01","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.9b01237","structure_smiles":"CC1=C(O)C2=C3C(=O)[C@@H]4[C@@H](C=C[C@@H]5CC(=O)N[C@]54C(=O)C3=C1O)/C=C(\\CC(C)C)C(=O)[C@@H](C)[C@H](O)/C=C/[C@@H](C)C2=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002453"},{"external_db_name":"npmrd","external_db_code":"NP0019633"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"[H]\\C1=C(CC(C)C)/C(=O)[C@@]([H])(C)[C@]([H])(O)\\C([H])=C([H])\\[C@@]([H])(C)C(=O)C2=C3C(=O)[C@]4([H])[C@@]1([H])C=C[C@]1([H])CC(O)=N[C@@]41C(=O)C3=C(O)C(C)=C2O","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=YOHNPDDBVKZQEA-ASHDVBNSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},"ancestors":["Alcohols and polyols","Anthracenes","Anthraquinones","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic ketones","Hydrocarbon derivatives","Hydroxyanthraquinones","Indoles and derivatives","Ketones","Naphthalenes","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","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolines","Quinones","Secondary alcohols","Tetralins","Vinylogous acids"],"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 hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.","substituents":["Hydroxyanthraquinone","Tetralin","Naphthalene","Indole or derivatives","Aryl alkyl ketone","Aryl ketone","Quinone","Vinylogous acid","Cyclic carboximidic acid","Pyrroline","Cyclic ketone","Secondary alcohol","Ketone","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001598","name":"Hydroxyanthraquinones","chemont_id":"CHEMONTID:0001598","description":"Compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tetralins (CHEBI:36786)","naphthalenes (CHEBI:25477)","indoles (CHEBI:24828)","quinone (CHEBI:36141)","aromatic ketone (CHEBI:76224)","enone (CHEBI:51689)","enol (CHEBI:33823)","pyrroline (CHEBI:23763)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","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)","hydroxyanthraquinones (CHEBI:37485)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","anthracenes (CHEBI:46955)","anthraquinone (CHEBI:22580)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Ansa macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}