{"id":1593,"npaid":"NPA001593","original_name":"(+)-(R)-grifolinone C","mol_formula":"C44H60O5","mol_weight":"668.9590","exact_mass":"668.4441","inchikey":"XGBVAJXDAQBRLB-OAEQVLRSSA-N","smiles":"CC1=CC(=C(C(=C1C2=C(C(=O)C(=O)C(=C2O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O","cluster_id":1031,"node_id":889,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H60O5/c1-28(2)15-11-17-30(5)19-13-21-32(7)23-25-36-38(45)27-34(9)39(42(36)47)40-35(10)41(46)44(49)37(43(40)48)26-24-33(8)22-14-20-31(6)18-12-16-29(3)4/h15-16,19-20,23-24,27,45,47-48H,11-14,17-18,21-22,25-26H2,1-10H3/b30-19+,31-20+,32-23+,33-24+","m_plus_h":"669.4514","m_plus_na":"691.4333","origin_reference":{"doi":"10.1002/cbdv.200890047","pmid":18357556,"authors":"Yang, Xiao-Long; Qin, Cheng; Wang, Fei; Dong, Ze-Jun; Liu, Ji-Kai","title":"A New Meroterpenoid Pigment from the Basidiomycete Albatrellus confluens","journal":"Chemistry and Biodiversity","year":2008,"volume":"5","issue":"3","pages":"484-489"},"origin_organism":{"id":1160,"type":"Fungus","genus":"Albatrellus","species":"confluens","taxon":{"id":1490,"name":"Albatrellus","rank":"genus","taxon_db":"mycobank","external_id":"17035","ncbi_id":68750,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1489,"name":"Albatrellaceae","rank":"family","taxon_db":"mycobank","external_id":"80437","ncbi_id":68749}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbdv.200890047","structure_smiles":"CC1=CC(=C(C(=C1C2=C(C(=O)C(=O)C(=C2O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007664"}],"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)=CCC\\C(C)=C\\CC\\C(C)=C\\CC1=C(O)C=C(C)C(=C1O)C1=C(C)C(=O)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C1O","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=XGBVAJXDAQBRLB-OAEQVLRSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoquinones","Carbonyl compounds","Chemical entities","Cresols","Cyclic ketones","Diterpenoids","Enols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Meta cresols","O-benzoquinones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Prenol lipids","Quinones","Resorcinols","Toluenes","Vinylogous acids"],"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 diterpenoids. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["resorcinols (CHEBI:33572)","o-quinone (CHEBI:25622)","benzoquinones (CHEBI:22729)","hydroxytoluene (CHEBI:24751)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)","methoxybenzene (CHEBI:51683)","benzenes (CHEBI:22712)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}