{"id":18470,"npaid":"NPA018470","original_name":"(Z)-pterulinic acid","mol_formula":"C15H11ClO4","mol_weight":"290.7020","exact_mass":"290.0346","inchikey":"MMKVRUNBWGNULK-CLFYSBASSA-N","smiles":"C1/C(=C\\Cl)/C=CC2=C(O1)C=C3C(=C2)C=C(O3)CC(=O)O","cluster_id":1585,"node_id":1300,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H11ClO4/c16-7-9-1-2-10-3-11-4-12(5-15(17)18)20-14(11)6-13(10)19-8-9/h1-4,6-7H,5,8H2,(H,17,18)/b9-7-","m_plus_h":"291.0419","m_plus_na":"313.0238","origin_reference":{"doi":"10.7164/antibiotics.50.325","pmid":9186558,"authors":"Engler, Michaela; Anke, Timm; Sterner, Olov; Brandt, Ulrich","title":"Pterulinic acid and pterulone, two novel inhibitors of NADH:ubiquinone oxidoreductase (complex I) produced by a Pterula species. I. Production, isolation and biological activities","journal":"Journal of Antibiotics","year":1997,"volume":"50","issue":"4","pages":"325-329"},"origin_organism":{"id":1757,"type":"Fungus","genus":"Pterula","species":"sp. 82168","taxon":{"id":1481,"name":"Pterula","rank":"genus","taxon_db":"mycobank","external_id":"18422","ncbi_id":104239,"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":1480,"name":"Pterulaceae","rank":"family","taxon_db":"mycobank","external_id":"81309","ncbi_id":262632}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.50.325","structure_smiles":"C1/C(=C\\Cl)/C=CC2=C(O1)C=C3C(=C2)C=C(O3)CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023453"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001910","name":"Benzoxepines","chemont_id":"CHEMONTID:0001910","description":"Organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom)."},"smiles":"OC(=O)CC1=CC2=CC3=C(OC\\C(=C/Cl)C=C3)C=C2O1","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=MMKVRUNBWGNULK-CLFYSBASSA-N","subclass":null,"ancestors":["Alkyl aryl ethers","Benzenoids","Benzofurans","Benzoxepines","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Ethers","Furans","Haloalkenes","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Vinyl chlorides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).","substituents":["Benzoxepine","Benzofuran","Alkyl aryl ether","Benzenoid","Heteroaromatic compound","Furan","Carboxylic acid derivative","Carboxylic acid","Ether","Oxacycle","Monocarboxylic acid or derivatives","Vinyl chloride","Vinyl halide","Chloroalkene","Haloalkene","Carbonyl group","Organohalogen compound","Organochloride","Organooxygen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001910","name":"Benzoxepines","chemont_id":"CHEMONTID:0001910","description":"Organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},{"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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzofurans (CHEBI:35259)","aromatic ether (CHEBI:35618)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","organochlorine compound (CHEBI:36683)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","chloroalkene (CHEBI:36387)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organohalogen compound (CHEBI:36684)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Isoflavonoids"]}}