{"id":1770,"npaid":"NPA001770","original_name":"Stemphyltoxin III","mol_formula":"C20H12O6","mol_weight":"348.3100","exact_mass":"348.0634","inchikey":"OXZKROMWFXHLSV-RNQOJCNYSA-N","smiles":"C1=CC(=C2C3=C1C4=C5C(=C(C=C4)O)C(=O)C=C[C@]5([C@@H]3[C@@H]6[C@H](C2=O)O6)O)O","cluster_id":716,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H12O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-6,16,18-19,21-22,25H/t16-,18+,19-,20-/m0/s1","m_plus_h":"349.0707","m_plus_na":"371.0526","origin_reference":{"doi":"10.1039/p19860000525","pmid":null,"authors":"Arnone, Alberto; Nasini, Gianluca; Merlini, Lucio; Assante, Gemma","title":"Secondary mould metabolites. Part 16. Stemphyltoxins, new reduced perylenequinone metabolites from Stemphylium botryosum var. Lactucum","journal":"Journal of the Chemical Society, Perkin Transactions 1","year":1986,"volume":null,"issue":null,"pages":"525-530"},"origin_organism":{"id":1264,"type":"Fungus","genus":"Stemphylium","species":"botryosum var. Lactucum","taxon":{"id":661,"name":"Stemphylium","rank":"genus","taxon_db":"mycobank","external_id":"10081","ncbi_id":95729,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/p19860000525","structure_smiles":"C1=CC(=C2C3=C1C4=C5C(=C(C=C4)O)C(=O)C=C[C@]5([C@@H]3[C@@H]6[C@H](C2=O)O6)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0303110"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002903","name":"Perylenequinones","chemont_id":"CHEMONTID:0002903","description":"Heterocyclic compounds characterized by  two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds."},"smiles":"OC1=C2C(=O)[C@@H]3O[C@@H]3[C@@H]3C2=C(C=C1)C1=C2C(=C(O)C=C1)C(=O)C=C[C@@]32O","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=OXZKROMWFXHLSV-RNQOJCNYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Chemical entities","Dialkyl ethers","Epoxides","Ethers","Hydrocarbon derivatives","Ketones","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Perylenequinones","Phenanthrenes and derivatives","Phenols","Polyols","Tertiary alcohols","Tetralins","Vinylogous acids"],"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 perylenequinones. These are heterocyclic compounds characterized by  two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds.","substituents":["Perylenequinone","Phenanthrene","Naphthalene","Tetralin","Aryl alkyl ketone","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Phenol","Tertiary alcohol","Vinylogous acid","Ketone","Polyol","Oxacycle","Ether","Oxirane","Dialkyl ether","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organic oxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002903","name":"Perylenequinones","chemont_id":"CHEMONTID:0002903","description":"Heterocyclic compounds characterized by  two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenanthrenes (CHEBI:25961)","tetralins (CHEBI:36786)","naphthalenes (CHEBI:25477)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthalenone (CHEBI:25479)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Bisnaphthalenes"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}