{"id":10103,"npaid":"NPA010103","original_name":"Merocyclophane A","mol_formula":"C36H56O4","mol_weight":"552.8400","exact_mass":"552.4179","inchikey":"PHTDAEUHHMVZMQ-VIJSPRBVSA-N","smiles":"CCCC[C@H]1CCCCC[C@H](C2=CC(=C([C@H](CCCCC[C@H](C3=CC(=C1C(=C3)O)O)C)CCCC)C(=C2)O)O)C","cluster_id":736,"node_id":642,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H56O4/c1-5-7-17-27-19-13-9-11-15-26(4)30-23-33(39)36(34(40)24-30)28(18-8-6-2)20-14-10-12-16-25(3)29-21-31(37)35(27)32(38)22-29/h21-28,37-40H,5-20H2,1-4H3/t25-,26-,27+,28+/m1/s1","m_plus_h":"553.4252","m_plus_na":"575.4071","origin_reference":{"doi":"10.1016/j.phytochem.2012.03.005","pmid":22571940,"authors":"Kang, Hahk-Soo; Santarsiero, Bernard D.; Kim, Hyunjung; Krunic, Aleksej; Shen, Qi; Swanson, Steven M.; Chai, Heebyung; Kinghorn, A. Douglas; Orjala, Jimmy","title":"Merocyclophanes A and B, antiproliferative cyclophanes from the cultured terrestrial Cyanobacterium Nostoc sp","journal":"Phytochemistry","year":2012,"volume":"79","issue":null,"pages":"109-115"},"origin_organism":{"id":834,"type":"Bacterium","genus":"Nostoc","species":"sp. UIC 10062","taxon":{"id":431,"name":"Nostoc","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1177,"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":"10.1016/j.phytochem.2012.03.005","structure_smiles":"CCCC[C@H]1CCCCC[C@H](C2=CC(=C([C@H](CCCCC[C@H](C3=CC(=C1C(=C3)O)O)C)CCCC)C(=C2)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00010128198%Merocyclophane A%3"},{"external_db_name":"npmrd","external_db_code":"NP0010796"}],"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]1CCCCC[C@@H](C)C2=CC(O)=C([C@@H](CCCC)CCCCC[C@@H](C)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=PHTDAEUHHMVZMQ-VIJSPRBVSA-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"],"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","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","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/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)","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"]}}