{"id":1096,"npaid":"NPA001096","original_name":"Polyketomycin","mol_formula":"C44H48O18","mol_weight":"864.8500","exact_mass":"864.2841","inchikey":"IFCBPTPGDINHLK-SPJHXACWSA-N","smiles":"C[C@@H]1[C@H](CC[C@@H](O1)OC2C(=O)C(=C(C3(C2(CC4=C(C5=C(C(=O)C=C(C5=O)OC)C(=C4C3=O)O)C)O)O)O)C(=O)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)OC(=O)C7=C(C=CC(=C7O)C)C)(C)O","cluster_id":751,"node_id":654,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,47,49,51,54-56H,11-12,14-15H2,1-8H3/t20-,21+,24+,26+,27+,39-,40?,42-,43?,44?/m1/s1","m_plus_h":"865.2914","m_plus_na":"887.2733","origin_reference":{"doi":"10.7164/antibiotics.51.26","pmid":9531984,"authors":"Momose, Isao; Chen, Wei; Nakamura, Hikaru; Naganawa, Hiroshi; Iinuma, Hironobu; Takeuchi, Tomio","title":"Polyketomycin, a new antibiotic from Streptomyces sp. MK277-AF1. II. Structure determination","journal":"Journal of Antibiotics","year":1998,"volume":"51","issue":"1","pages":"26-32"},"origin_organism":{"id":854,"type":"Bacterium","genus":"Streptomyces","species":"sp. (MK277-AF1)","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.51.26","structure_smiles":"C[C@@H]1[C@H](CC[C@@H](O1)OC2C(=O)C(=C(C3(C2(CC4=C(C5=C(C(=O)C=C(C5=O)OC)C(=C4C3=O)O)C)O)O)O)C(=O)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)OC(=O)C7=C(C=CC(=C7O)C)C)(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001061"},{"external_db_name":"npmrd","external_db_code":"NP0023642"}],"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":"COC1=CC(=O)C2=C(C(C)=C3CC4(O)C(O[C@H]5CC[C@H](O[C@H]6C[C@@](C)(O)[C@H](OC(=O)C7=C(C)C=CC(C)=C7O)[C@H](C)O6)[C@@H](C)O5)C(=O)C(C(C)=O)=C(O)C4(O)C(=O)C3=C2O)C1=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=IFCBPTPGDINHLK-SPJHXACWSA-N","subclass":{"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."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Aldehydes","Anthracenes","Anthraquinone glycosides","Anthraquinones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Cyclic ketones","Cyclohexenones","Disaccharides","Enols","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Meta cresols","Monocarboxylic acids and derivatives","Naphthalenes","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Ortho cresols","Oxacyclic compounds","Oxanes","Phenols","Polyols","Quinones","Salicylic acid and derivatives","Tertiary alcohols","Tetralins","Vinylogous acids","Vinylogous esters","Xylenes","Xylenols","o-Hydroxybenzoic acid esters","p-Xylenes","p-Xylenols"],"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 anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.","substituents":["Anthraquinone glycoside","O-hydroxybenzoic acid ester","O-glycosyl compound","Glycosyl compound","Disaccharide","Naphthalene","Salicylic acid or derivatives","Tetralin","Benzoate ester","P-xylenol","Xylenol","Benzoic acid or derivatives","M-cresol","O-cresol","Quinone","P-xylene","Xylene","Benzoyl","Aryl ketone","Aryl alkyl ketone","Phenol","Cyclohexenone","1-hydroxy-4-unsubstituted benzenoid","Monocyclic benzene moiety","Oxane","Tertiary alcohol","Vinylogous acid","Vinylogous ester","Carboxylic acid ester","Cyclic ketone","Ketone","Polyol","Enol","Acetal","Carboxylic acid derivative","Organoheterocyclic compound","Oxacycle","Monocarboxylic acid or derivatives","Alcohol","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aldehyde","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001600","name":"Anthraquinone glycosides","chemont_id":"CHEMONTID:0001600","description":"Organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004700","name":"o-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004700","description":"Benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group."},{"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/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004215","name":"p-Xylenols","chemont_id":"CHEMONTID:0004215","description":"Aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004211","name":"p-Xylenes","chemont_id":"CHEMONTID:0004211","description":"Aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions."},{"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/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001274","name":"Ortho cresols","chemont_id":"CHEMONTID:0001274","description":"Organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"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/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/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/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","disaccharide (CHEBI:36233)","glycoside (CHEBI:24400)","tetralins (CHEBI:36786)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","naphthalenes (CHEBI:25477)","xylene (CHEBI:27338)","alcohol (CHEBI:30879)","aromatic ketone (CHEBI:76224)","quinone (CHEBI:36141)","hydroxytoluene (CHEBI:24751)","phenols (CHEBI:33853)","cyclohexenones (CHEBI:48953)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","monocarboxylic acid (CHEBI:25384)","aldehyde (CHEBI:17478)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","anthraquinone (CHEBI:22580)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","hydroxybenzoic acid (CHEBI:24676)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","methoxybenzene (CHEBI:51683)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","carboxylic acid (CHEBI:33575)","ether (CHEBI:25698)","anthracenes (CHEBI:46955)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}