{"id":7910,"npaid":"NPA007910","original_name":"Ustalic acid","mol_formula":"C19H14O6","mol_weight":"338.3150","exact_mass":"338.0790","inchikey":"KEGGPAWMZOAQMC-YXLFCKQPSA-N","smiles":"C1O/C(=C(/C(=O)O)\\C2=CC=CC=C2)/C(=C(\\C(=O)O)/C3=CC=CC=C3)/O1","cluster_id":3466,"node_id":2530,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H14O6/c20-18(21)14(12-7-3-1-4-8-12)16-17(25-11-24-16)15(19(22)23)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)(H,22,23)/b16-14+,17-15+","m_plus_h":"339.0863","m_plus_na":"361.0682","origin_reference":{"doi":"10.1039/b202607d","pmid":12125567,"authors":"Sano, Yosuke; Sayama, Kazutoshi; Arimoto, Yasushi; Inakuma, Takahiro; Kobayashi, Kimiko; Koshino, Hiroyuki; Kawagishi, Hirokazu","title":"Ustalic acid as a toxin and related compounds from the mushroom Tricholoma ustale","journal":"Chemical Communications","year":2002,"volume":null,"issue":"13","pages":"1384-1385"},"origin_organism":{"id":1397,"type":"Fungus","genus":"Tricholoma","species":"ustale","taxon":{"id":1439,"name":"Tricholoma","rank":"genus","taxon_db":"mycobank","external_id":"18677","ncbi_id":40144,"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":1426,"name":"Tricholomataceae","rank":"family","taxon_db":"mycobank","external_id":"80877","ncbi_id":5351}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/b202607d","structure_smiles":"C1O/C(=C(/C(=O)O)\\C2=CC=CC=C2)/C(=C(\\C(=O)O)/C3=CC=CC=C3)/O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004218"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"OC(=O)C(=C1\\OCO\\C\\1=C(\\C(O)=O)C1=CC=CC=C1)\\C1=CC=CC=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=KEGGPAWMZOAQMC-YXLFCKQPSA-N","subclass":null,"ancestors":["1,3-dioxolanes","Acetals","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dioxolanes","Ethers","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.","substituents":["Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Vinylogous ester","Meta-dioxolane","Oxacycle","Organoheterocyclic compound","Carboxylic acid","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0001316","name":"1,3-dioxolanes","chemont_id":"CHEMONTID:0001316","description":"Organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","dioxolane (CHEBI:39430)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Chalcones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Flavonoids"]}}