{"id":3479,"npaid":"NPA003479","original_name":"Phellinuin I","mol_formula":"C15H28O4","mol_weight":"272.3850","exact_mass":"272.1988","inchikey":"OXUCICPIXVUUAY-KPKJPENVSA-N","smiles":"C/C(=C\\CCC(C)(C(CCC(C)(C=C)O)O)O)/CO","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H28O4/c1-5-14(3,18)10-8-13(17)15(4,19)9-6-7-12(2)11-16/h5,7,13,16-19H,1,6,8-11H2,2-4H3/b12-7+","m_plus_h":"273.2061","m_plus_na":"295.1880","origin_reference":{"doi":"10.1080/10286020.2014.1003184","pmid":25630942,"authors":"He, Jiang-Bo; Lv, Xiao-Man; Li, Zheng-Hui; Zhang, Shen; Hu, Dong-Bao; Yin, Rong-Hua; Zhao, Zheng-Zhu; Feng, Tao; Liu, Ji-Kai","title":"Chain terpenoids isolated from cultures of basidiomycete Phellinus sp","journal":"Journal of Asian Natural Products Research","year":2015,"volume":"17","issue":"7","pages":"767-771"},"origin_organism":{"id":2121,"type":"Fungus","genus":"Phellinus","species":"sp.","taxon":{"id":1637,"name":"Phellinus","rank":"genus","taxon_db":"mycobank","external_id":"18246","ncbi_id":40470,"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":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2014.1003184","structure_smiles":"C/C(=C\\CCC(C)(C(CCC(C)(C=C)O)O)O)/CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013772"}],"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":"[H]\\C(CCC(C)(O)C(O)CCC(C)(O)C=C)=C(\\C)CO","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=OXUCICPIXVUUAY-KPKJPENVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Alcohols and polyols","Chemical entities","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Primary alcohols","Secondary alcohols","Sesquiterpenoids","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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Farsesane sesquiterpenoid","Sesquiterpenoid","Fatty alcohol","Fatty acyl","Tertiary alcohol","Secondary alcohol","Polyol","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aliphatic alcohol (CHEBI:2571)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Acyclic monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}