{"id":7981,"npaid":"NPA007981","original_name":"Alternariol 5-O-sulfate","mol_formula":"C14H10O8S","mol_weight":"338.2930","exact_mass":"338.0096","inchikey":"IOBDCMVQCAWFQQ-UHFFFAOYSA-N","smiles":"CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OS(=O)(=O)O)O","cluster_id":11,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H10O8S/c1-6-2-7(15)3-11-12(6)9-4-8(22-23(18,19)20)5-10(16)13(9)14(17)21-11/h2-5,15-16H,1H3,(H,18,19,20)","m_plus_h":"339.0169","m_plus_na":"360.9988","origin_reference":{"doi":"10.1021/np070447m","pmid":18494522,"authors":"Aly, Amal H.; Edrada-Ebel, RuAngelie; Indriani, Ine Dewi; Wray, Victor; Mueller, Werner E. G.; Totzke, Frank; Zirrgiebel, Ute; Schaechtele, Christoph; Kubbutat, Michael H. G.; Lin; Proksch, Peter; Ebel, Rainer","title":"Cytotoxic metabolites from the fungal endophyte Alternaria sp. and their subsequent detection in its host plant Polygonum senegalense","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"6","pages":"972-980"},"origin_organism":{"id":301,"type":"Fungus","genus":"Alternaria","species":"sp.","taxon":{"id":649,"name":"Alternaria","rank":"genus","taxon_db":"mycobank","external_id":"7106","ncbi_id":5598,"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":"10.1021/np070447m","structure_smiles":"CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OS(=O)(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007762"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000145","name":"Coumarins and derivatives","chemont_id":"CHEMONTID:0000145","description":"Polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one)."},"smiles":"CC1=CC(O)=CC2=C1C1=CC(OS(O)(=O)=O)=CC(O)=C1C(=O)O2","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=IOBDCMVQCAWFQQ-UHFFFAOYSA-N","subclass":null,"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","2-benzopyrans","Arylsulfates","Benzenoids","Benzopyrans","Chemical entities","Coumarins and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Isocoumarins and derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Sulfuric acid esters","Sulfuric acid monoesters","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).","substituents":["Coumarin","Isocoumarin","Benzopyran","Arylsulfate","2-benzopyran","1-benzopyran","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Pyranone","Pyran","Sulfuric acid monoester","Benzenoid","Sulfuric acid ester","Sulfate-ester","Organic sulfuric acid or derivatives","Heteroaromatic compound","Vinylogous acid","Lactone","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000145","name":"Coumarins and derivatives","chemont_id":"CHEMONTID:0000145","description":"Polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001890","name":"Isocoumarins and derivatives","chemont_id":"CHEMONTID:0001890","description":"Polycyclic compounds containing an isochromane which bears a ketone at the carbon C1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004258","name":"Arylsulfates","chemont_id":"CHEMONTID:0004258","description":"Organic compounds containing a sulfate group that carries an aryl group through an ether group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"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/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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["isocoumarins (CHEBI:38758)","aryl sulfate (CHEBI:37919)","2-benzopyran (CHEBI:38444)","1-benzopyran (CHEBI:38443)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","sulfuric ester (CHEBI:26819)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","coumarins (CHEBI:23403)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","sulfuric acid derivative (CHEBI:37826)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","pyrans (CHEBI:26407)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Isocoumarins"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Coumarins"]}}