{"id":14438,"npaid":"NPA014438","original_name":"1-[4-(Hydroxymethyl)phenyl]hexan-1-ol","mol_formula":"C13H20O2","mol_weight":"208.3010","exact_mass":"208.1463","inchikey":"LMRVOUWMTBCVPJ-UHFFFAOYSA-N","smiles":"CCCCCC(C1=CC=C(C=C1)CO)O","cluster_id":5150,"node_id":3688,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H20O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,13-15H,2-5,10H2,1H3","m_plus_h":"209.1536","m_plus_na":"231.1355","origin_reference":{"doi":"10.1007/s11418-010-0495-5","pmid":21240679,"authors":"Ueguchi, Yumi; Matsunami, Katsuyoshi; Otsuka, Hideaki; Kondo, Kazunari","title":"Constituents of cultivated Agaricus blazei","journal":"Journal of Natural Medicines","year":2011,"volume":"65","issue":"2","pages":"307-312"},"origin_organism":{"id":84,"type":"Fungus","genus":"Agaricus","species":"blazei","taxon":{"id":1369,"name":"Agaricus","rank":"genus","taxon_db":"mycobank","external_id":"17030","ncbi_id":5340,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1368,"name":"Agaricaceae","rank":"family","taxon_db":"mycobank","external_id":"80434","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/s11418-010-0495-5","structure_smiles":"CCCCCC(C1=CC=C(C=C1)CO)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009714"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"CCCCCC(O)c1ccc(CO)cc1","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=LMRVOUWMTBCVPJ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},"ancestors":["Alcohols and polyols","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzyl alcohols","Chemical entities","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Primary alcohols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as fatty alcohols. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzyl alcohols (CHEBI:22743)","secondary alcohol (CHEBI:35681)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","aliphatic alcohol (CHEBI:2571)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}