{"id":3118,"npaid":"NPA003118","original_name":"Gymnopilin A-9","mol_formula":"C51H94O12","mol_weight":"899.3010","exact_mass":"898.6745","inchikey":"JNPNBPGXYIYVEV-FFSGXVOLSA-N","smiles":"CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCC/C(=C/CC/C(=C/CCC(C)([C@@H](COC(=O)CC(C)(CC(=O)O)O)O)O)/C)/C)O)O)O)O)O)C","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C51H94O12/c1-39(2)20-13-25-45(5,56)27-16-29-47(7,58)31-18-33-49(9,60)34-19-32-48(8,59)30-17-28-46(6,57)26-14-23-40(3)21-12-22-41(4)24-15-35-51(11,62)42(52)38-63-44(55)37-50(10,61)36-43(53)54/h20-21,24,42,52,56-62H,12-19,22-23,25-38H2,1-11H3,(H,53,54)/b40-21+,41-24+/t42-,45?,46?,47?,48?,49?,50?,51?/m1/s1","m_plus_h":"899.6818","m_plus_na":"921.6637","origin_reference":{"doi":"10.1016/s0040-4039(00)81824-9","pmid":null,"authors":"Aoyagi, Fukiko; Maeno, Sawae; Okuno, Toshikatsu; Matsumoto, Haruki; Ikura, Mitsuhiko; Hikichi, Kunio; Matsumoto, Takeshi","title":"Gymnopilins, bitter principles of the big-laughter mushroom Gymnopilus spectabilis","journal":"Tetrahedron Letters","year":1983,"volume":"24","issue":"19","pages":"1991-1994"},"origin_organism":{"id":1204,"type":"Fungus","genus":"Gymnopilus","species":"spectabilis","taxon":{"id":1383,"name":"Gymnopilus","rank":"genus","taxon_db":"mycobank","external_id":"17702","ncbi_id":86085,"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":1380,"name":"Strophariaceae","rank":"family","taxon_db":"mycobank","external_id":"81444","ncbi_id":40562}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4039(00)81824-9","structure_smiles":"CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCC/C(=C/CC/C(=C/CCC(C)([C@@H](COC(=O)CC(C)(CC(=O)O)O)O)O)/C)/C)O)O)O)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0231974"}],"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(CC\\C(C)=C(/[H])CCC(C)(O)[C@]([H])(O)COC(=O)CC(C)(O)CC(O)=O)=C(\\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC=C(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=JNPNBPGXYIYVEV-FFSGXVOLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001825","name":"Polyterpenoids","chemont_id":"CHEMONTID:0001825","description":"Terpenoids consisting of more than eight isoprene units."},"ancestors":["Alcohols and polyols","Branched fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Fatty acids and conjugates","Fatty alcohols","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Polyterpenoids","Prenol lipids","Secondary alcohols","Short-chain hydroxy acids and derivatives","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 polyterpenoids. 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Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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. 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