{"id":2196,"npaid":"NPA002196","original_name":"Saquayamycin Z","mol_formula":"C72H102O29","mol_weight":"1431.5790","exact_mass":"1430.6507","inchikey":"HXKIEUQACANSNK-SBCHTQRNSA-N","smiles":"C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@H]3CC[C@@H](O[C@H]3C)O[C@@H]4C[C@@H](O[C@@H]([C@H]4O)C)O[C@H]5CC[C@@H](O[C@H]5C)O[C@]6(CC(=O)[C@@]7(C8=C(C=C[C@@]7(C6)O)OC9=C(C8=O)C=CC(=C9O)[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H](C([C@@H](O1)C)O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C=CC(=O)[C@@H](O1)C)O)O)O)C)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C72H102O29/c1-31-42(73)13-18-54(85-31)93-46-16-21-57(88-33(46)3)99-68-39(9)92-59(26-45(68)76)100-67-38(8)84-50(25-44(67)75)40-11-12-41-65(80)62-49(98-69(41)66(40)81)23-24-71(82)30-70(10,29-53(77)72(62,71)83)101-58-22-17-48(35(5)89-58)95-61-28-52(64(79)37(7)91-61)97-56-20-15-47(34(4)87-56)94-60-27-51(63(78)36(6)90-60)96-55-19-14-43(74)32(2)86-55/h11-13,18,23-24,31-39,43-48,50-52,54-61,63-64,67-68,74-76,78-79,81-83H,14-17,19-22,25-30H2,1-10H3/t31-,32-,33-,34-,35-,36+,37+,38+,39-,43-,44+,45-,46-,47-,48-,50+,51+,52+,54-,55-,56-,57-,58-,59-,60-,61-,63+,64+,67+,68?,70-,71-,72-/m0/s1","m_plus_h":"1431.6580","m_plus_na":"1453.6399","origin_reference":{"doi":"10.1038/ja.2005.12","pmid":15835721,"authors":"Antal, Noémi; Fiedler, Hans-Peter; Stackebrandt, Erko; Beil, Winfried; Ströch, Karsten; Zeeck, Axel","title":"Retymicin, galtamycin B, saquayamycin Z and ribofuranosyllumichrome, novel secondary metabolites from Micromonospora sp. Tü 6368. I. Taxonomy, fermentation, isolation and biological activities","journal":"Journal of Antibiotics","year":2005,"volume":"58","issue":"2","pages":"95"},"origin_organism":{"id":1497,"type":"Bacterium","genus":"Micromonospora","species":"sp T√º 6368","taxon":{"id":253,"name":"Micromonospora","rank":"genus","taxon_db":"lpsn","external_id":"516092","ncbi_id":1873,"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":246,"name":"Micromonosporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85008},{"id":247,"name":"Micromonosporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":28056}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2005.12","structure_smiles":"C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@H]3CC[C@@H](O[C@H]3C)O[C@@H]4C[C@@H](O[C@@H]([C@H]4O)C)O[C@H]5CC[C@@H](O[C@H]5C)O[C@]6(CC(=O)[C@@]7(C8=C(C=C[C@@]7(C6)O)OC9=C(C8=O)C=CC(=C9O)[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H](C([C@@H](O1)C)O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1C=CC(=O)[C@@H](O1)C)O)O)O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000267"},{"external_db_name":"npmrd","external_db_code":"NP0005819"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@H](O[C@H]2CC[C@H](O[C@@H]3C[C@H](O[C@H]4CC[C@H](O[C@@]5(C)CC(=O)[C@]6(O)c7c(C=C[C@]6(O)C5)oc5c(O)c(ccc5c7=O)[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@H](O)C(O[C@H]7CC[C@H](O[C@@H]8O[C@@H](C)C(=O)C=C8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)O[C@H]4C)O[C@H](C)[C@H]3O)O[C@H]2C)O[C@H](C)[C@H]1O","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=HXKIEUQACANSNK-SBCHTQRNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-4-unsubstituted benzenoids","Acetals","Alcohols and polyols","Benzenoids","Benzopyrans","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Chromones","Cyclic alcohols and derivatives","Cyclic ketones","Dialkyl ethers","Dibenzopyrans","Dihydropyranones","Disaccharides","Ethers","Glycosyl compounds","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Naphthalenes","Naphthopyrans","O-glycosyl compounds","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenols","Polyols","Pyranones and derivatives","Pyrans","Secondary alcohols","Tertiary alcohols","Xanthenes","Xanthones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.","substituents":["Xanthone","Naphthopyran","Chromone","Disaccharide","Glycosyl compound","O-glycosyl compound","Naphthalene","1-hydroxy-4-unsubstituted benzenoid","Dihydropyranone","Pyranone","Pyran","Oxane","Benzenoid","Heteroaromatic compound","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Cyclic ketone","Ketone","Polyol","Oxacycle","Acetal","Ether","Dialkyl ether","Organooxygen compound","Alcohol","Organic oxygen compound","Organic oxide","Carbonyl group","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000204","name":"Xanthones","chemont_id":"CHEMONTID:0000204","description":"Polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002817","name":"Dibenzopyrans","chemont_id":"CHEMONTID:0002817","description":"Organic heterocyclic compounds with a structure containing a dibenzopyran moiety, made up of two benzene rings fused to a central pyran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000200","name":"Xanthenes","chemont_id":"CHEMONTID:0000200","description":"Polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001640","name":"Naphthopyrans","chemont_id":"CHEMONTID:0001640","description":"Compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},{"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/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/C0001211","name":"Dihydropyranones","chemont_id":"CHEMONTID:0001211","description":"Compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"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/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/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/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":["organic heterotricyclic compound (CHEBI:26979)","organooxygen compound (CHEBI:36963)","chromones (CHEBI:23238)","disaccharide (CHEBI:36233)","glycoside (CHEBI:24400)","naphthalenes (CHEBI:25477)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","organic aromatic compound (CHEBI:33659)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","xanthones (CHEBI:51149)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","benzenoid aromatic compound (CHEBI:33836)","pyrans (CHEBI:26407)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","dibenzopyran (CHEBI:39203)","xanthenes (CHEBI:38835)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dibenzofurans, griseofulvins, dibenzopyrans and xanthones (PK1306)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":true,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}