{"id":28511,"npaid":"NPA028511","original_name":"Cylindrocyclophane A","mol_formula":"C36H56O6","mol_weight":"584.8380","exact_mass":"584.4077","inchikey":"JCKOOZUMKBNWSJ-ZLCROBAWSA-N","smiles":"CCCC[C@@H]1CCCC[C@@H](C)[C@H](O)C2=CC(O)=C(C(O)=C2)[C@H](CCCC)CCCC[C@@H](C)[C@H](O)C2=CC(O)=C1C(O)=C2","cluster_id":736,"node_id":642,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3/t23-,24-,25-,26-,35+,36+/m1/s1","m_plus_h":"585.4150","m_plus_na":"607.3969","origin_reference":{"doi":"10.1021/ja00166a066","pmid":null,"authors":"Moore, Bradley S; Chen, Jian Lu; Patterson, Gregory ML; Moore, Richard E; Brinen, Linda S; Kato, Yoko; Clardy, Jon","title":"[7.7] Paracyclophanes from blue-green algae","journal":"Journal of the American Chemical Society","year":1990,"volume":"112","issue":"10","pages":"4061-4063"},"origin_organism":{"id":9854,"type":"Bacterium","genus":"Cylindrospermum","species":"licheniforme","taxon":{"id":430,"name":"Cylindrospermum","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":56106,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":429,"name":"Nostocaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1162}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00166a066","structure_smiles":"CCCC[C@@H]1CCCC[C@@H](C)[C@H](O)C2=CC(O)=C(C(O)=C2)[C@H](CCCC)CCCC[C@@H](C)[C@H](O)C2=CC(O)=C1C(O)=C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0232757"}],"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":"CCCC[C@@H]1CCCC[C@@H](C)[C@H](O)C2=CC(O)=C([C@H](CCCC)CCCC[C@@H](C)[C@H](O)C3=CC(O)=C1C(O)=C3)C(O)=C2","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=JCKOOZUMKBNWSJ-ZLCROBAWSA-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","Alcohols and polyols","Benzenoids","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols","Polyols","Secondary 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 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","Secondary alcohol","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic homopolycyclic 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/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/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":["phenols (CHEBI:33853)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Dialkylresorcinols"],"pathway_results":["Polyketides"],"superclass_results":["Alkylresorsinols"]}}