{"id":3099,"npaid":"NPA003099","original_name":"Hypsiziprenol-AA8","mol_formula":"C40H76O7","mol_weight":"669.0410","exact_mass":"668.5591","inchikey":"GMVKWWPANKQDGO-HNSNBQBZSA-N","smiles":"CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CC/C(=C/CCC(C)(C=C)O)/C)O)O)O)O)O)O)C","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H76O7/c1-11-35(5,42)22-13-19-33(4)20-21-34(41)40(10,47)31-17-30-39(9,46)29-16-28-38(8,45)27-15-26-37(7,44)25-14-24-36(6,43)23-12-18-32(2)3/h11,18-19,34,41-47H,1,12-17,20-31H2,2-10H3/b33-19+","m_plus_h":"669.5664","m_plus_na":"691.5483","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)(C(CC/C(=C/CCC(C)(C=C)O)/C)O)O)O)O)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001831"}],"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)C(O)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=GMVKWWPANKQDGO-HNSNBQBZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five 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","Secondary alcohols","Sesterterpenoids","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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units.","substituents":["Sesterterpenoid","Fatty alcohol","Fatty acyl","Tertiary alcohol","Secondary alcohol","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001552","name":"Sesterterpenoids","chemont_id":"CHEMONTID:0001552","description":"Terpenes composed of five 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/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)","organic molecule (CHEBI:72695)","sesterterpenoid (CHEBI:26660)","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)","C25 isoprenoids (sesterterpenes) (PR0105)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Polyprenol derivatives"],"pathway_results":["Terpenoids"],"superclass_results":["Polyprenols"]}}