{"id":27581,"npaid":"NPA027581","original_name":"Anaephene C","mol_formula":"C15H20O","mol_weight":"216.3240","exact_mass":"216.1514","inchikey":"WQIFRGNDJXGCFI-YTXTXJHMSA-N","smiles":"CCC/C=C/C=C/CCC1=CC(O)=CC=C1","cluster_id":1221,"node_id":1037,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H20O/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h4-7,9,11-13,16H,2-3,8,10H2,1H3/b5-4+,7-6+","m_plus_h":"217.1587","m_plus_na":"239.1406","origin_reference":{"doi":"10.1021/acs.jnatprod.8b00650","pmid":30489078,"authors":"Brumley D; Spencer KA; Gunasekera SP; Sauvage T; Biggs J; Paul VJ; Luesch H","title":"Isolation and Characterization of Anaephenes A-C, Alkylphenols from a Filamentous Cyanobacterium ( Hormoscilla sp., Oscillatoriales).","journal":"Journal of Natural Products","year":2018,"volume":"81","issue":"12","pages":"2716-2721"},"origin_organism":{"id":2500,"type":"Bacterium","genus":"Hormoscilla","species":"sp.","taxon":{"id":485,"name":"Hormoscilla","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":881023,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":484,"name":"Gomontiellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892255}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.8b00650","structure_smiles":"CCC/C=C/C=C/CCC1=CC(O)=CC=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018949"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"[H]\\C(CCC)=C(\\[H])/C(/[H])=C(\\[H])CCC1=CC(O)=CC=C1","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=WQIFRGNDJXGCFI-YTXTXJHMSA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenoids","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols"],"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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.","substituents":["1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Catechols with side chains"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}