{"id":13316,"npaid":"NPA013316","original_name":"Cosmomycin B","mol_formula":"C40H53NO14","mol_weight":"771.8570","exact_mass":"771.3466","inchikey":"MYQIMJTUIOIEOX-LVWNLLCFSA-N","smiles":"CC[C@]1(CCC2=C(C3=C(C(=C2[C@H]1O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6CC[C@@H]([C@@H](O6)C)O)O)N(C)C)O)C(=O)C7=C(C3=O)C(=CC=C7)O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H53NO14/c1-7-40(49)14-13-21-30(36(48)32-31(34(21)46)35(47)29-20(33(32)45)9-8-10-24(29)43)39(40)55-27-15-22(41(5)6)37(18(3)51-27)54-28-16-25(44)38(19(4)52-28)53-26-12-11-23(42)17(2)50-26/h8-10,17-19,22-23,25-28,37-39,42-44,46,48-49H,7,11-16H2,1-6H3/t17-,18-,19-,22-,23-,25-,26-,27-,28-,37+,38+,39+,40+/m0/s1","m_plus_h":"772.3539","m_plus_na":"794.3358","origin_reference":{"doi":"10.1080/00021369.1985.10867016","pmid":null,"authors":"Morioka, H.; Etoh, Y.; Horino, I.; Takezawa, M.; Ando, T.; Hirayama, K.; Kano, H.; Shibai, H.","title":"Production and Isolation of Cosmomycins A, B, C and D: New Differentiation Inducers of Friend Cell F5-5","journal":"Agricultural and Biological Chemistry","year":1985,"volume":"49","issue":"7","pages":"1951-1958"},"origin_organism":{"id":1511,"type":"Bacterium","genus":"Streptomyces","species":"cosmosus","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":"10.1080/00021369.1985.10867016","structure_smiles":"CC[C@]1(CCC2=C(C3=C(C(=C2[C@H]1O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6CC[C@@H]([C@@H](O6)C)O)O)N(C)C)O)C(=O)C7=C(C3=O)C(=CC=C7)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000214"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000022","name":"Naphthacenes","chemont_id":"CHEMONTID:0000022","description":"Compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings."},"smiles":"CC[C@@]1(O)CCC2=C(O)C3=C(C(O)=C2[C@H]1O[C@H]1C[C@@H]([C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O2)[C@H](C)O1)N(C)C)C(=O)C1=C(C(O)=CC=C1)C3=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=MYQIMJTUIOIEOX-LVWNLLCFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000155","name":"Tetracenequinones","chemont_id":"CHEMONTID:0000155","description":"Polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Aldehydes","Amines","Aminoglycosides","Aminosaccharides","Anthracenes","Anthraquinones","Aryl ketones","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Disaccharides","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Naphthacenes","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenols","Polyols","Secondary alcohols","Tertiary alcohols","Tertiary amines","Tetracenequinones","Tetralins","Trialkylamines","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 tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.","substituents":["Aminoglycoside core","Tetracenequinone","9,10-anthraquinone","1,4-anthraquinone","Anthracene","Disaccharide","Glycosyl compound","O-glycosyl compound","Tetralin","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Amino saccharide","Oxane","Vinylogous acid","Tertiary alcohol","Ketone","Tertiary aliphatic amine","Secondary alcohol","Tertiary amine","Organoheterocyclic compound","Acetal","Oxacycle","Polyol","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Alcohol","Aldehyde","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000155","name":"Tetracenequinones","chemont_id":"CHEMONTID:0000155","description":"Polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000282","name":"Aminoglycosides","chemont_id":"CHEMONTID:0000282","description":"Molecules or a portion of a molecule composed of amino-modified sugars."},{"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/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."},{"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":["aminoglycoside (CHEBI:47779)","anthraquinone (CHEBI:22580)","disaccharide (CHEBI:36233)","glycoside (CHEBI:24400)","tetralins (CHEBI:36786)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","tertiary amino compound (CHEBI:50996)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","aldehyde (CHEBI:17478)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","quinone (CHEBI:36141)","tetracenes (CHEBI:51270)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amino sugar (CHEBI:28963)","benzenoid aromatic compound (CHEBI:33836)","anthracenes (CHEBI:46955)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Anthracyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}