{"id":33196,"npaid":"NPA033196","original_name":"Rubiginone N","mol_formula":"C22H18O7","mol_weight":"394.3790","exact_mass":"394.1053","inchikey":"DXRKISDBIVBBFG-WOILNPFZSA-N","smiles":"COC1=CC=CC2=C1C(=O)C1=C(C2=O)C2=C(C=C1)[C@@H](OC(C)=O)[C@H](C)[C@H](O)C2=O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H18O7/c1-9-18(24)21(27)17-13(22(9)29-10(2)23)8-7-12-16(17)20(26)11-5-4-6-14(28-3)15(11)19(12)25/h4-9,18,22,24H,1-3H3/t9-,18+,22+/m1/s1","m_plus_h":"395.1126","m_plus_na":"417.0945","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. 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These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.","substituents":["Angucycline core","12-beta-hydroxysteroid","4-oxosteroid","Oxosteroid","16-oxosteroid","11-oxosteroid","Hydroxysteroid","12-hydroxysteroid","Steroid","Anthraquinone","9,10-anthraquinone","Phenanthrol","Phenanthrene","Anthracene","Fatty alcohol ester","Tetralin","Aryl alkyl ketone","Aryl ketone","Anisole","Cyclohexenone","Alkyl aryl ether","Alpha-branched alpha,beta-unsaturated-ketone","Benzenoid","Acyloin","Alpha,beta-unsaturated ketone","Enone","Alpha-hydroxy ketone","Acryloyl-group","Secondary alcohol","Ketone","Carboxylic acid ester","Monocarboxylic acid or derivatives","Ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003415","name":"Angucyclines","chemont_id":"CHEMONTID:0003415","description":"Polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003060","name":"16-oxosteroids","chemont_id":"CHEMONTID:0003060","description":"Steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003243","name":"12-beta-hydroxysteroids","chemont_id":"CHEMONTID:0003243","description":"Hydroxysteroids carrying a beta-hydroxyl group at the 12-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003059","name":"11-oxosteroids","chemont_id":"CHEMONTID:0003059","description":"Steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton."},{"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."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001722","name":"Fatty alcohol esters","chemont_id":"CHEMONTID:0001722","description":"Ester derivatives of a fatty alcohol."},{"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/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/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"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/C0002088","name":"Acyloins","chemont_id":"CHEMONTID:0002088","description":"Organic compounds containing an alpha hydroxy ketone. 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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":[]}}