{"id":5955,"npaid":"NPA005955","original_name":"Agariblazeispirol C","mol_formula":"C25H32O3","mol_weight":"380.5280","exact_mass":"380.2351","inchikey":"KEJYTPFHXXTRCU-HXGHLDGBSA-N","smiles":"CC1=C2CC[C@]3([C@@]2(C=CC4=C3C=CC(=C4C)OC)[C@@H](C1=O)[C@H](C)C(C)(C)O)C","cluster_id":2849,"node_id":2196,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H32O3/c1-14-17-10-13-25-18(15(2)22(26)21(25)16(3)23(4,5)27)11-12-24(25,6)19(17)8-9-20(14)28-7/h8-10,13,16,21,27H,11-12H2,1-7H3/t16-,21+,24+,25+/m0/s1","m_plus_h":"381.2424","m_plus_na":"403.2243","origin_reference":{"doi":"10.1016/j.tet.2004.10.051","pmid":null,"authors":"Hirotani, Masao; Masuda, Miyuki; Sukemori, Aya; Hirotani, Seiko; Sato, Noriko; Yoshikawa, Takafumi","title":"Agariblazeispirol C from the cultured mycelia of the fungus, Agaricus blazei, and the chemical conversion of blazeispirol A","journal":"Tetrahedron","year":2005,"volume":"61","issue":"1","pages":"189-194"},"origin_organism":{"id":84,"type":"Fungus","genus":"Agaricus","species":"blazei","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":"10.1016/j.tet.2004.10.051","structure_smiles":"CC1=C2CC[C@]3([C@@]2(C=CC4=C3C=CC(=C4C)OC)[C@@H](C1=O)[C@H](C)C(C)(C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0027787"}],"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":"COC1=C(C)C2=C(C=C1)[C@@]1(C)CCC3=C(C)C(=O)[C@@H]([C@H](C)C(C)(C)O)[C@]13C=C2","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=KEJYTPFHXXTRCU-HXGHLDGBSA-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","Alkyl aryl ethers","Anisoles","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Ethers","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Naphthalenes","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Prenol lipids","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":["Sesquiterpenoid","Naphthalene","Anisole","Phenol ether","Alkyl aryl ether","Benzenoid","Tertiary alcohol","Cyclic ketone","Ketone","Ether","Alcohol","Organooxygen compound","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organic oxygen compound","Aromatic homopolycyclic 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/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["naphthalenes (CHEBI:25477)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","tertiary alcohol (CHEBI:26878)","cyclic ketone (CHEBI:3992)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergostane steroids"],"pathway_results":["Terpenoids"],"superclass_results":["Steroids"]}}