{"id":5146,"npaid":"NPA005146","original_name":"Albaconol","mol_formula":"C22H34O3","mol_weight":"346.5110","exact_mass":"346.2508","inchikey":"APLGGFLATUGFCO-YUVXSKOASA-N","smiles":"CC1=CC(=C(C(=C1)O)C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(C)O)(C)C)C)O","cluster_id":2571,"node_id":424,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H34O3/c1-14-11-16(23)15(17(24)12-14)13-19-21(4)9-6-8-20(2,3)18(21)7-10-22(19,5)25/h11-12,18-19,23-25H,6-10,13H2,1-5H3/t18-,19+,21-,22+/m0/s1","m_plus_h":"347.2581","m_plus_na":"369.2400","origin_reference":{"doi":"10.1002/1522-2675(20010131)84:1%3c259::aid-hlca259%3e3.0.co;2-o","pmid":null,"authors":"Ding Zhi‐Hui Dong Ze‐Jun Liu Ji‐Kai","title":"Albaconol, A Novel Prenylated Resorcinol (=Benzene‐1,3‐diol) from Basidiomycetes Albatrellus confluens","journal":"Helvetica Chimica Acta","year":2001,"volume":"84","issue":"1","pages":"259-262"},"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":"10.1002/1522-2675(20010131)84:1%3c259::aid-hlca259%3e3.0.co;2-o","structure_smiles":"CC1=CC(=C(C(=C1)O)C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(C)O)(C)C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0178467"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"CC1=CC(O)=C(C[C@H]2[C@](C)(O)CC[C@H]3C(C)(C)CCC[C@]23C)C(O)=C1","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=APLGGFLATUGFCO-YUVXSKOASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001286","name":"Benzenediols","chemont_id":"CHEMONTID:0001286","description":"Organic compounds containing two hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Chemical entities","Cresols","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Meta cresols","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols","Resorcinols","Tertiary alcohols","Toluenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.","substituents":["Resorcinol","M-cresol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Toluene","Monocyclic benzene moiety","Tertiary alcohol","Cyclic alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl 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":["hydroxytoluene (CHEBI:24751)","toluenes (CHEBI:27024)","phenols (CHEBI:33853)","tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","resorcinols (CHEBI:33572)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","methoxybenzene (CHEBI:51683)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","benzenediols (CHEBI:33570)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}