{"id":7725,"npaid":"NPA007725","original_name":"Fluostatin K","mol_formula":"C18H12O5","mol_weight":"308.2890","exact_mass":"308.0685","inchikey":"CKTLJJYDUPSLCZ-SFHVURJKSA-N","smiles":"C[C@@]1(C=CC2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O)O","cluster_id":3417,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H12O5/c1-18(23)6-5-8-10(17(18)22)7-12(20)15-13-9(16(21)14(8)15)3-2-4-11(13)19/h2-7,19-20,23H,1H3/t18-/m0/s1","m_plus_h":"309.0758","m_plus_na":"331.0577","origin_reference":{"doi":"10.1021/np300505y","pmid":23136829,"authors":"Zhang, Wenjun; Liu, Zhong; Li, Sumei; Lu, Yongzhi; Chen, Yuchan; Zhang, Haibo; Zhang, Guangtao; Zhu, Yiguang; Zhang, Gaiyun; Zhang, Weimin; Liu, Jinsong; Zhang, Changsheng","title":"Fluostatins I-K from the South China sea-derived Micromonospora rosaria SCSIO N160","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"11","pages":"1937-1943"},"origin_organism":{"id":3339,"type":"Bacterium","genus":"Micromonospora","species":"rosaria SCSIO N160","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":"10.1021/np300505y","structure_smiles":"C[C@@]1(C=CC2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011238"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000020","name":"Fluorenes","chemont_id":"CHEMONTID:0000020","description":"Compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene."},"smiles":"C[C@]1(O)C=CC2=C3C(=O)C4=C(C3=C(O)C=C2C1=O)C(O)=CC=C4","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=CKTLJJYDUPSLCZ-SFHVURJKSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acyloins","Alcohols and polyols","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Fluorenes","Hydrocarbon derivatives","Ketones","Naphthalenes","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Polyols","Tertiary alcohols"],"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 fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.","substituents":["Fluorene","Naphthalene","Aryl alkyl ketone","Aryl ketone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Acyloin","Tertiary alcohol","Ketone","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Alcohol","Organooxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000020","name":"Fluorenes","chemont_id":"CHEMONTID:0000020","description":"Compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthalenes (CHEBI:25477)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","fluorenes (CHEBI:24059)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Angucyclines"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}