{"id":14274,"npaid":"NPA014274","original_name":"Ganosinensin B","mol_formula":"C51H72O9","mol_weight":"829.1280","exact_mass":"828.5176","inchikey":"UDYMSQQWPPCJJI-PTQUBOABSA-N","smiles":"CC(=CCCC(C)=CCC/C(=C/C(=O)C1=C(O)C=CC(O)=C1)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)(O)CO)CO","cluster_id":363,"node_id":327,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C51H72O9/c1-32(12-10-14-33(2)30-52)13-11-15-35(28-42(56)37-29-36(54)17-19-41(37)55)46(58)60-45(51(9,59)31-53)21-16-34(3)38-22-26-50(8)40-18-20-43-47(4,5)44(57)24-25-48(43,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,43,45,52-55,59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3/b32-13?,33-14?,35-28-/t34-,38-,43+,45+,48-,49-,50+,51?/m1/s1","m_plus_h":"829.5249","m_plus_na":"851.5068","origin_reference":{"doi":"10.1021/np800687t","pmid":19331378,"authors":"Sato, Naoto; Ma, Chao-Mei; Komatsu, Katsuko; Hattori, Masao","title":"Triterpene-farnesyl hydroquinone conjugates from Ganoderma sinense","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"5","pages":"958-961"},"origin_organism":{"id":881,"type":"Fungus","genus":"Ganoderma","species":"sinense","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np800687t","structure_smiles":"CC(=CCCC(C)=CCC/C(=C/C(=O)C1=C(O)C=CC(O)=C1)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)(O)CO)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008406"}],"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(CCC(C(=O)C(CCC=C(C)CCC=C(C)CO)=CC(=O)C1=C(O)C=CC(O)=C1)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C","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=FCXACZVBPVKBND-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000357","name":"Sesquaterpenoids","chemont_id":"CHEMONTID:0000357","description":"Terpenoids with at least 7 consecutive isoprene units."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","3-oxo delta-7-steroids","3-oxosteroids","Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Beta-hydroxy ketones","Bile acids, alcohols and derivatives","Carbonyl compounds","Chemical entities","Cyclic ketones","Delta-7-steroids","Dihydroxy bile acids, alcohols and derivatives","Enones","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Hydroquinones","Hydroxy bile acids, alcohols and derivatives","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Long-chain fatty alcohols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Phenols","Prenol lipids","Prenylated hydroquinones","Primary alcohols","Quinone and hydroquinone lipids","Sesquaterpenoids","Steroids and steroid derivatives","Stigmastanes and derivatives","Tertiary alcohols","Vinylogous acids","b'-hydroxy-alpha,beta-unsaturated ketones"],"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 sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.","substituents":["Sesquaterpenoid","Stigmastane-skeleton","26-hydroxysteroid","25-oxosteroid","25-hydroxysteroid","Dihydroxy bile acid, alcohol, or derivatives","Cholane-skeleton","Hydroxy bile acid, alcohol, or derivatives","Bile acid, alcohol, or derivatives","Oxosteroid","3-oxosteroid","3-oxo-delta-7-steroid","Steroid","Delta-7-steroid","Prenylbenzoquinol","Long chain fatty alcohol","Fatty alcohol","Aryl ketone","Hydroquinone","Benzoyl","1-hydroxy-2-unsubstituted benzenoid","B'-hydroxy-alpha,beta-unsaturated-ketone","Phenol","Fatty acyl","Alpha-branched alpha,beta-unsaturated-ketone","Benzenoid","Beta-hydroxy ketone","Monocyclic benzene moiety","Vinylogous acid","Alpha,beta-unsaturated ketone","Tertiary alcohol","Enone","Acryloyl-group","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000357","name":"Sesquaterpenoids","chemont_id":"CHEMONTID:0000357","description":"Terpenoids with at least 7 consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002031","name":"Stigmastanes and derivatives","chemont_id":"CHEMONTID:0002031","description":"Sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000516","name":"Dihydroxy bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0000516","description":"Compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001295","name":"Hydroxysteroids","chemont_id":"CHEMONTID:0001295","description":"Compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002986","name":"3-oxo delta-7-steroids","chemont_id":"CHEMONTID:0002986","description":"3-oxo steroids containing a double bond between positions 6 and 7."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002984","name":"Delta-7-steroids","chemont_id":"CHEMONTID:0002984","description":"Steroids containing a double bond between positions 7 and 8."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002801","name":"Prenylated hydroquinones","chemont_id":"CHEMONTID:0002801","description":"Quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002951","name":"Long-chain fatty alcohols","chemont_id":"CHEMONTID:0002951","description":"Fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000136","name":"Hydroquinones","chemont_id":"CHEMONTID:0000136","description":"Compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003673","name":"b'-hydroxy-alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003673","description":"Alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003674","name":"Alpha-branched alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003674","description":"Alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/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/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":["steroid (CHEBI:35341)","cholanoid (CHEBI:36078)","hydroxy steroid (CHEBI:35350)","3-oxo Delta(7)-steroid (CHEBI:71598)","hydroquinones (CHEBI:24646)","long-chain fatty alcohol (CHEBI:17135)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","enone (CHEBI:51689)","beta-hydroxy ketone (CHEBI:55380)","phenols (CHEBI:33853)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","olefinic compound (CHEBI:78840)","cyclic ketone (CHEBI:3992)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquarterpenoid (CHEBI:51961)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","bile acid (CHEBI:3098)","oxo steroid (CHEBI:35789)","3-oxo steroid (CHEBI:47788)","ether lipid (CHEBI:64611)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","alpha,beta-unsaturated ketone (CHEBI:51721)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Stigmasterols and C24-ethyl derivatives (ST0104)","Bile acids and derivatives (ST04)","Sterol Lipids (ST)","Quinones and hydroquinones (PR02)","Fatty alcohols (FA05)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}