{"id":4209,"npaid":"NPA004209","original_name":"3,11,15-trihydroxydrimene","mol_formula":"C15H26O3","mol_weight":"254.3700","exact_mass":"254.1882","inchikey":"UYMHEXBKIPYBOX-NJVJYBDUSA-N","smiles":"CC1=CC[C@@H]2[C@@]([C@H]1CO)(CC[C@H]([C@]2(C)CO)O)C","cluster_id":2216,"node_id":28,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H26O3/c1-10-4-5-12-14(2,11(10)8-16)7-6-13(18)15(12,3)9-17/h4,11-13,16-18H,5-9H2,1-3H3/t11-,12+,13+,14+,15+/m0/s1","m_plus_h":"255.1955","m_plus_na":"277.1774","origin_reference":{"doi":"10.1080/10286020.2013.764287","pmid":23421620,"authors":"Zhao, Jiang-Yuan; Ding, Jian-Hai; Li, Zheng-Hui; Dong, Ze-Jun; Feng, Tao; Zhang, Hong-Bin; Liu, Ji-Kai","title":"Two new sesquiterpenes from cultures of the basidiomycete Agaricus arvensis","journal":"Journal of Asian Natural Products Research","year":2013,"volume":"15","issue":"3","pages":"305-309"},"origin_organism":{"id":2404,"type":"Fungus","genus":"Agaricus","species":"arvensis","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":"10.1080/10286020.2013.764287","structure_smiles":"CC1=CC[C@@H]2[C@@]([C@H]1CO)(CC[C@H]([C@]2(C)CO)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011522"}],"classyfire":{"class":{"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."},"smiles":"CC1=CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]2(C)[C@H]1CO","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=UYMHEXBKIPYBOX-NJVJYBDUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Primary alcohols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.","substituents":["Cyclic alcohol","Secondary alcohol","Hydrocarbon derivative","Primary alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","organic hydroxy compound (CHEBI:33822)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}