{"id":7242,"npaid":"NPA007242","original_name":"(3R,4S)-3,7-dimethyl-1,6-octadiene-3,4-diol","mol_formula":"C10H18O2","mol_weight":"170.2520","exact_mass":"170.1307","inchikey":"YDGOIHYUXBNION-VHSXEESVSA-N","smiles":"CC(=CC[C@@H]([C@@](C)(C=C)O)O)C","cluster_id":3249,"node_id":2471,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H18O2/c1-5-10(4,12)9(11)7-6-8(2)3/h5-6,9,11-12H,1,7H2,2-4H3/t9-,10+/m0/s1","m_plus_h":"171.1380","m_plus_na":"193.1199","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(=CC[C@@H]([C@@](C)(C=C)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0157166"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(C)=CC[C@H](O)[C@](C)(O)C=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=YDGOIHYUXBNION-VHSXEESVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["1,2-diols","Acyclic monoterpenoids","Alcohols and polyols","Chemical entities","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoterpenoids","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Secondary alcohols","Tertiary 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.","substituents":["Acyclic monoterpenoid","Tertiary alcohol","Secondary alcohol","1,2-diol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001127","name":"Acyclic monoterpenoids","chemont_id":"CHEMONTID:0001127","description":"Monoterpenes that do not contain a cycle."},"intermediate_nodes":[],"alternative_parents":[{"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 )."},{"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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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":["tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","monoterpenoid (CHEBI:25409)","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)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Acyclic monoterpenoids (PR010201)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)"]},"npclassifier":{"isglycoside":false,"class_results":["Acyclic monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}