{"id":21285,"npaid":"NPA021285","original_name":"Obelmycin B","mol_formula":"C60H88N2O21","mol_weight":"1173.3570","exact_mass":"1172.5880","inchikey":"QGMYQBMNNRNDNB-LOZFVSBLSA-N","smiles":"CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@@H]1O[C@H]4C[C@H]([C@H]([C@H](O4)C)O[C@H]5CC[C@@H]([C@H](O5)C)O[C@H]6CC[C@@H]([C@H](O6)C)O)N(C)C)O)C(=O)C7=C(C=CC(=C7C3=O)O)O)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9CC[C@@H]([C@@H](O9)C)O[C@H]1CC[C@@H]([C@H](O1)C)O)N(C)C)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C60H88N2O21/c1-12-60(71)25-40(80-45-23-32(61(8)9)57(30(6)76-45)81-43-21-17-38(28(4)74-43)78-41-19-15-34(63)26(2)72-41)49-52(56(70)51-50(55(49)69)53(67)47-36(65)13-14-37(66)48(47)54(51)68)59(60)83-46-24-33(62(10)11)58(31(7)77-46)82-44-22-18-39(29(5)75-44)79-42-20-16-35(64)27(3)73-42/h13-14,26-35,38-46,57-59,63-66,69-71H,12,15-25H2,1-11H3/t26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,38+,39+,40+,41+,42+,43+,44+,45+,46+,57-,58+,59+,60-/m1/s1","m_plus_h":"1173.5953","m_plus_na":"1195.5772","origin_reference":{"doi":"10.7164/antibiotics.44.1110","pmid":1955394,"authors":"Johdo O; Ishikura T; Yoshimoto A; Takeuchi T","title":"Anthracycline metabolites from Streptomyces violaceus A262. I. Isolation of antibiotic-blocked mutants from Streptomyces violaceus A262.","journal":"Journal of Antibiotics","year":1991,"volume":"44","issue":"10","pages":"1110-1120"},"origin_organism":{"id":1320,"type":"Bacterium","genus":"Streptomyces","species":"violaceus","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":"10.7164/antibiotics.44.1110","structure_smiles":"CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@@H]1O[C@H]4C[C@H]([C@H]([C@H](O4)C)O[C@H]5CC[C@@H]([C@H](O5)C)O[C@H]6CC[C@@H]([C@H](O6)C)O)N(C)C)O)C(=O)C7=C(C=CC(=C7C3=O)O)O)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9CC[C@@H]([C@@H](O9)C)O[C@H]1CC[C@@H]([C@H](O1)C)O)N(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008532"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002106","name":"Anthracyclines","chemont_id":"CHEMONTID:0002106","description":"Polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage."},"smiles":"[H][C@]1(O)CC[C@]([H])(O[C@@]2([H])CC[C@]([H])(O[C@]3([H])[C@@]([H])(C)O[C@]([H])(C[C@]3([H])N(C)C)O[C@@]3([H])C[C@](O)(CC)[C@@]([H])(O[C@@]4([H])C[C@@]([H])(N(C)C)[C@@]([H])(O[C@@]5([H])CC[C@]([H])(O[C@@]6([H])CC[C@]([H])(O)[C@@]([H])(C)O6)[C@@]([H])(C)O5)[C@@]([H])(C)O4)C4=C(O)C5=C(C(O)=C34)C(=O)C3=C(O)C=CC(O)=C3C5=O)O[C@@]2([H])C)O[C@]1([H])C","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=QGMYQBMNNRNDNB-LOZFVSBLSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetals","Alcohols and polyols","Amines","Aminoglycosides","Aminosaccharides","Anthracenes","Anthracyclines","Anthraquinones","Aryl ketones","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Monosaccharides","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","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Tertiary alcohols","Tertiary amines","Tetracenequinones","Tetralins","Trialkylamines","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.","substituents":["Anthracyclinone-skeleton","Anthracycline","Tetracenequinone","Aminoglycoside core","1,4-anthraquinone","9,10-anthraquinone","Anthracene","O-glycosyl compound","Glycosyl compound","Tetralin","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Amino saccharide","Benzenoid","Oxane","Monosaccharide","Vinylogous acid","Tertiary alcohol","Tertiary aliphatic amine","Tertiary amine","Secondary alcohol","Ketone","Oxacycle","Organoheterocyclic compound","Polyol","Acetal","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002106","name":"Anthracyclines","chemont_id":"CHEMONTID:0002106","description":"Polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/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/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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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/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":["quinone (CHEBI:36141)","tetracenes (CHEBI:51270)","aminoglycoside (CHEBI:47779)","anthraquinone (CHEBI:22580)","glycoside (CHEBI:24400)","tetralins (CHEBI:36786)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","tertiary amino compound (CHEBI:50996)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthracycline (CHEBI:48120)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amino sugar (CHEBI:28963)","anthracenes (CHEBI:46955)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic heterocyclic compound (CHEBI:24532)","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":["Anthracyclinones (PK1305)"]},"npclassifier":{"isglycoside":true,"class_results":["Anthracyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}