{"id":33018,"npaid":"NPA033018","original_name":"Metathramycin","mol_formula":"C47H68O21","mol_weight":"969.0400","exact_mass":"968.4253","inchikey":"UGZFIQNLDRORAN-LZCAKTMZSA-N","smiles":"CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1CC2=C(C(=O)[C@H]1O[C@H]1CC(O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)=CC1=C2","cluster_id":1662,"node_id":1358,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C47H68O21/c1-17-26(65-31-15-46(7,58)44(56)21(5)63-31)12-24-10-23-11-25(42(60-9)41(55)36(50)18(2)48)43(40(54)34(23)39(53)33(24)35(17)49)68-30-14-27(37(51)20(4)62-30)66-29-13-28(38(52)19(3)61-29)67-32-16-47(8,59)45(57)22(6)64-32/h10,12,18-22,25,27-32,36-38,42-45,48-53,56-59H,11,13-16H2,1-9H3/t18-,19-,20-,21-,22-,25?,27?,28-,29+,30+,31+,32+,36+,37-,38+,42+,43+,44-,45-,46+,47+/m1/s1","m_plus_h":"969.4326","m_plus_na":"991.4145","origin_reference":{"doi":"10.1039/d0cb00228c","pmid":null,"authors":"Stevenson, Luke J.; Bracegirdle, Joe; Liu, Liwei; Sharrock, Abigail V.; Ackerley, David F.; Keyzers, Robert A.; Owen, Jeremy G.","title":"Metathramycin, a new bioactive aureolic acid discovered by heterologous expression of a metagenome derived biosynthetic pathway.","journal":"RSC Chemical Biology","year":2021,"volume":"2","issue":"2","pages":"556-567"},"origin_organism":{"id":10687,"type":"Bacterium","genus":"Streptomyces","species":"albus J1074::MMY (eDNA)","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":"10.1039/d0cb00228c","structure_smiles":"CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1CC2=C(C(=O)[C@H]1O[C@H]1CC(O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)=CC1=C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CO[C@@H](C1CC2=C(C(=O)[C@H]1O[C@H]1CC(O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)=CC1=C2)C(=O)[C@@H](O)[C@@H](C)O","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=UGZFIQNLDRORAN-LZCAKTMZSA-N","subclass":null,"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acryloyl compounds","Acyloins","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Alpha-hydroxy ketones","Anthracenes","Aryl alkyl ketones","Aryl ketones","Benzenoids","Beta-hydroxy ketones","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Enones","Ethers","Hydrocarbon derivatives","Ketones","Monosaccharides","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Secondary alcohols","Tertiary 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 anthracenes. 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Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O 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. Acyloins are formally derived from reductive coupling of carboxylic acyl groups."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0002912","name":"Alpha-hydroxy ketones","chemont_id":"CHEMONTID:0002912","description":"Organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}