{"id":18540,"npaid":"NPA018540","original_name":"Hypsiziprenol-B9","mol_formula":"C45H84O6","mol_weight":"721.1610","exact_mass":"720.6268","inchikey":"DGMDXWIMXBSSCY-RIZDTFTOSA-N","smiles":"CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCC/C(=C/CC/C(=C/CCC(C)(C=C)O)/C)/C)O)O)O)O)O)C","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C45H84O6/c1-12-40(6,46)26-15-24-38(4)22-13-23-39(5)25-16-28-42(8,48)30-18-32-44(10,50)34-20-36-45(11,51)35-19-33-43(9,49)31-17-29-41(7,47)27-14-21-37(2)3/h12,21,23-24,46-51H,1,13-20,22,25-36H2,2-11H3/b38-24+,39-23+","m_plus_h":"721.6341","m_plus_na":"743.6160","origin_reference":{"doi":"10.1021/jf980843y","pmid":10563937,"authors":"Sawabe, A; Morita, M; Kiso, T; Kishine, H; Ohtsubo, Y; Ouchi, S; Okamoto, T","title":"Structural analyses of a precursory substance of bitterness: new polyisoprenepolyols isolated from an edible mushroom (Hypsizigusmarmoreus) by fast atom bombardment mass spectrometry","journal":"Journal of Agricultural and Food Chemistry","year":1999,"volume":"47","issue":"2","pages":"588-593"},"origin_organism":{"id":683,"type":"Fungus","genus":"Hypsizygus","species":"marmoreus","taxon":{"id":1471,"name":"Hypsizygus","rank":"genus","taxon_db":"mycobank","external_id":"17844","ncbi_id":39965,"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":1470,"name":"Lyophyllaceae","rank":"family","taxon_db":"mycobank","external_id":"80005","ncbi_id":930979}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jf980843y","structure_smiles":"CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCC/C(=C/CC/C(=C/CCC(C)(C=C)O)/C)/C)O)O)O)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001836"}],"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)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\\C(C)=C\\CC\\C(C)=C\\CCC(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=DGMDXWIMXBSSCY-RIZDTFTOSA-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","Chemical entities","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Polyols","Polyterpenoids","Prenol lipids","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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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","polyterpene (CHEBI:51960)","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":["Polyterpenes (PR0108)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Polyprenol derivatives"],"pathway_results":["Terpenoids"],"superclass_results":["Polyprenols"]}}