{"id":33194,"npaid":"NPA033194","original_name":"Rubiginone L","mol_formula":"C20H20O5","mol_weight":"340.3750","exact_mass":"340.1311","inchikey":"VAXYHYYWGOLRHM-VTWGAWQSSA-N","smiles":"COC1=CC=CC2=C1C(=O)C1=C(C3=C(C=C1)[C@@H](O)[C@H](C)C[C@@H]3O)[C@H]2O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H20O5/c1-9-8-13(21)15-11(18(9)22)6-7-12-17(15)20(24)10-4-3-5-14(25-2)16(10)19(12)23/h3-7,9,13,18,20-22,24H,8H2,1-2H3/t9-,13+,18+,20+/m1/s1","m_plus_h":"341.1384","m_plus_na":"363.1203","origin_reference":{"doi":"10.1186/s12934-021-01681-5","pmid":34600534,"authors":"Zhang, Jingyan; Sun, Ying; Wang, Yeji; Chen, Xin; Xue, Lu; Zhang, Jingjing; Zhu, Xiangcheng; Duan, Yanwen; Yan, Xiaohui","title":"Genome mining of novel rubiginones from Streptomyces sp. CB02414 and characterization of the post-PKS modification steps in rubiginone biosynthesis","journal":"Microbial Cell Factories","year":2021,"volume":"20","issue":"1","pages":"192"},"origin_organism":{"id":10733,"type":"Bacterium","genus":"Streptomyces","species":"sp. CB02414","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":"10.1186/s12934-021-01681-5","structure_smiles":"COC1=CC=CC2=C1C(=O)C1=C(C3=C(C=C1)[C@@H](O)[C@H](C)C[C@@H]3O)[C@H]2O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002478"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"COC1=CC=CC2=C1C(=O)C1=C([C@H]2O)C2=C(C=C1)[C@@H](O)[C@H](C)C[C@@H]2O","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=VAXYHYYWGOLRHM-VTWGAWQSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},"ancestors":["Acryloyl compounds","Alcohols and polyols","Alkyl aryl ethers","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Anisoles","Anthracenes","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Enones","Ethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Phenanthrols","Phenol ethers","Polyols","Secondary alcohols","Tetralins"],"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 phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.","substituents":["Phenanthrol","Anthracene","Tetralin","Aryl ketone","Anisole","Alkyl aryl ether","Alpha-branched alpha,beta-unsaturated-ketone","Alpha,beta-unsaturated ketone","Enone","Acryloyl-group","Secondary alcohol","Ketone","Polyol","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003007","name":"Phenanthrols","chemont_id":"CHEMONTID:0003007","description":"Compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}