{"id":6865,"npaid":"NPA006865","original_name":"Bis[6-(3,4,7-trihydroxy-3, 7-dimethyloctenyl) ether","mol_formula":"C20H38O7","mol_weight":"390.5170","exact_mass":"390.2618","inchikey":"AFYKJKWLNLIKRG-UHFFFAOYSA-N","smiles":"CC(C)(C(CC(C(C)(C=C)O)O)OC(CC(C(C)(C=C)O)O)C(C)(C)O)O","cluster_id":3135,"node_id":2390,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H38O7/c1-9-19(7,25)13(21)11-15(17(3,4)23)27-16(18(5,6)24)12-14(22)20(8,26)10-2/h9-10,13-16,21-26H,1-2,11-12H2,3-8H3","m_plus_h":"391.2691","m_plus_na":"413.2510","origin_reference":{"doi":"10.1016/s0031-9422(98)00630-x","pmid":null,"authors":"Ishiyama, Daisuke; Fukushi, Yukiharu; Ohnishi-Kameyama, Mayumi; Nagata, Tadahiro; Mori, Hironobu; Inakuma, Takahiro; Ishiguro, Yukio; Li, Jingxuan; Kawagishi, Hirokazu","title":"Monoterpene-alcohols from a mushroom Dictyophora indusiata","journal":"Phytochemistry","year":1999,"volume":"50","issue":"6","pages":"1053-1056"},"origin_organism":{"id":144,"type":"Fungus","genus":"Dictyophora","species":"indusiata","taxon":{"id":1649,"name":"Dictyophora","rank":"genus","taxon_db":"mycobank","external_id":"19100","ncbi_id":146775,"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":1647,"name":"Phallales","rank":"order","taxon_db":"mycobank","external_id":"90562","ncbi_id":68804},{"id":1648,"name":"Phallaceae","rank":"family","taxon_db":"mycobank","external_id":"81146","ncbi_id":90951}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(98)00630-x","structure_smiles":"CC(C)(C(CC(C(C)(C=C)O)O)OC(CC(C(C)(C=C)O)O)C(C)(C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0154606"}],"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":"CC(C)(O)C(CC(O)C(C)(O)C=C)OC(CC(O)C(C)(O)C=C)C(C)(C)O","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=AFYKJKWLNLIKRG-UHFFFAOYSA-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","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Polyols","Secondary alcohols","Tertiary 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 tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).","substituents":["Tertiary alcohol","Secondary alcohol","Polyol","Ether","Dialkyl ether","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","tertiary alcohol (CHEBI:26878)","chemical entity (CHEBI:24431)","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":["Acyclic monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}