{"id":8376,"npaid":"NPA008376","original_name":"4α,11,12,14-tetrahydroxy-1-tremulene","mol_formula":"C15H26O4","mol_weight":"270.3690","exact_mass":"270.1831","inchikey":"OZRULAAFWKCHBL-REALQLAVSA-N","smiles":"C[C@H]1C[C@@H]([C@@H](C(=C2[C@H]1C[C@](C2)(C)CO)CO)CO)O","cluster_id":1461,"node_id":28,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H26O4/c1-9-3-14(19)13(7-17)12(6-16)11-5-15(2,8-18)4-10(9)11/h9-10,13-14,16-19H,3-8H2,1-2H3/t9-,10-,13+,14-,15-/m0/s1","m_plus_h":"271.1904","m_plus_na":"293.1723","origin_reference":{"doi":"10.1080/10286020.2014.939072","pmid":25027260,"authors":"Yang, Xiao-Yan; Li, Zheng-Hui; Dong, Ze-Jun; Feng, Tao; Liu, Ji-Kai","title":"Three new sesquiterpenoids from cultures of the basidiomycete Conocybe siliginea","journal":"Journal of Asian Natural Products Research","year":2015,"volume":"17","issue":"1","pages":"1-6"},"origin_organism":{"id":1017,"type":"Fungus","genus":"Conocybe","species":"siliginea","taxon":{"id":1447,"name":"Conocybe","rank":"genus","taxon_db":"mycobank","external_id":"17357","ncbi_id":71669,"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":1446,"name":"Bolbitiaceae","rank":"family","taxon_db":"mycobank","external_id":"80522","ncbi_id":5398}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2014.939072","structure_smiles":"C[C@H]1C[C@@H]([C@@H](C(=C2[C@H]1C[C@](C2)(C)CO)CO)CO)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013054"}],"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":"[H][C@@]12C[C@](C)(CO)CC1=C(CO)[C@@]([H])(CO)[C@@]([H])(O)C[C@]2([H])C","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=OZRULAAFWKCHBL-REALQLAVSA-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","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 secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).","substituents":["Secondary alcohol","Hydrocarbon derivative","Primary alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"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)."},"intermediate_nodes":[],"alternative_parents":[{"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":["primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","secondary alcohol (CHEBI:35681)","chemical entity (CHEBI:24431)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tremulane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}