{"id":9341,"npaid":"NPA009341","original_name":"Salmoquinone","mol_formula":"C17H18O7","mol_weight":"334.3240","exact_mass":"334.1053","inchikey":"FQBHOIUPOKJVCN-UHFFFAOYSA-N","smiles":"CC1=C(C(=O)C=C(C1=O)OC)CC2=CC(=C(C(=C2O)OC)O)OC","cluster_id":3879,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H18O7/c1-8-10(11(18)7-13(23-3)14(8)19)5-9-6-12(22-2)16(21)17(24-4)15(9)20/h6-7,20-21H,5H2,1-4H3","m_plus_h":"335.1126","m_plus_na":"357.0945","origin_reference":{"doi":"10.1002/jccs.200800127","pmid":null,"authors":"Shen, Chien-Chang; Lin, Chwan-Fwu; Huang, Yu-Ling; Wan, Shr-Ting; Chen, Chin-Chu; Sheu, Sen-Je; Lin, Yi-Chin; Chen, Chien-Chih","title":"Bioactive Components from the Mycelium of Antrodia Salmonea","journal":"Journal of the Chinese Chemical Society","year":2008,"volume":"55","issue":"4","pages":"854-857"},"origin_organism":{"id":2134,"type":"Fungus","genus":"Antrodia","species":"salmonea","taxon":{"id":1519,"name":"Antrodia","rank":"genus","taxon_db":"mycobank","external_id":"17083","ncbi_id":40415,"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":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/jccs.200800127","structure_smiles":"CC1=C(C(=O)C=C(C1=O)OC)CC2=CC(=C(C(=C2O)OC)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0241938"}],"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":"COC1=CC(=O)C(Cc2cc(OC)c(O)c(OC)c2O)=C(C)C1=O","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=FQBHOIUPOKJVCN-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"ancestors":["4-alkoxyphenols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoquinones","Carbonyl compounds","Chemical entities","Cyclic ketones","Dimethoxybenzenes","Ethers","Hydrocarbon derivatives","Ketones","Methoxybenzenes","Methoxyphenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-benzoquinones","Phenol ethers","Phenols","Phenoxy compounds","Quinones","Resorcinols","Vinylogous esters"],"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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.","substituents":["Methoxyphenol","Dimethoxybenzene","M-dimethoxybenzene","4-alkoxyphenol","Anisole","Phenoxy compound","P-benzoquinone","Phenol ether","Quinone","Resorcinol","Methoxybenzene","Alkyl aryl ether","Monocyclic benzene moiety","Vinylogous ester","Cyclic ketone","Ketone","Ether","Carbonyl group","Organooxygen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004111","name":"Dimethoxybenzenes","chemont_id":"CHEMONTID:0004111","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004628","name":"4-alkoxyphenols","chemont_id":"CHEMONTID:0004628","description":"Phenols that carry an alkoxy group at the 4-position of the benzene ring."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002494","name":"P-benzoquinones","chemont_id":"CHEMONTID:0002494","description":"Benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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":["dimethoxybenzene (CHEBI:51681)","phenols (CHEBI:33853)","resorcinols (CHEBI:33572)","benzenes (CHEBI:22712)","p-quinone (CHEBI:25830)","benzoquinones (CHEBI:22729)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","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)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}