{"id":8784,"npaid":"NPA008784","original_name":"Ascolactone B","mol_formula":"C15H16O7","mol_weight":"308.2860","exact_mass":"308.0896","inchikey":"FCHMCBIMXYENLT-BAHMLBHCSA-N","smiles":"CC[C@@H](C)C(=O)[C@@]1(C2=CC(=C(C(=C2C(=O)O1)O)C(=O)O)O)C","cluster_id":2927,"node_id":2249,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H16O7/c1-4-6(2)12(18)15(3)7-5-8(16)10(13(19)20)11(17)9(7)14(21)22-15/h5-6,16-17H,4H2,1-3H3,(H,19,20)/t6-,15+/m1/s1","m_plus_h":"309.0969","m_plus_na":"331.0788","origin_reference":{"doi":"10.1039/b601386d","pmid":16729132,"authors":"Seibert, Simon F; Eguereva, Ekaterina; Krick, Anja; Kehraus, Stefan; Voloshina, Elena; Raabe, Gerhard; Fleischhauer, Jörg; Leistner, Eckhard; Wiese, Michael; Prinz, Heino; Alexandrov, Kirill; Janning, Petra; Waldmann, Herbert; König, Gabriele M","title":"Polyketides from the marine-derived fungus Ascochyta salicorniae and their potential to inhibit protein phosphatases","journal":"Organic & Biomolecular Chemistry","year":2006,"volume":"4","issue":"11","pages":"2233-2240"},"origin_organism":{"id":973,"type":"Fungus","genus":"Ascochyta","species":"salicorniae","taxon":{"id":673,"name":"Ascochyta","rank":"genus","taxon_db":"mycobank","external_id":"7239","ncbi_id":5453,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/b601386d","structure_smiles":"CC[C@@H](C)C(=O)[C@@]1(C2=CC(=C(C(=C2C(=O)O1)O)C(=O)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006398"}],"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":"CC[C@@H](C)C(=O)[C@@]1(C)OC(=O)C2=C(O)C(C(O)=O)=C(O)C=C12","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=FCHMCBIMXYENLT-BAHMLBHCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Aldehydes","Benzene and substituted derivatives","Benzenoids","Benzofuranones","Benzofurans","Benzoic acids and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Isobenzofuranones","Isocoumarans","Ketones","Lactones","M-phthalic acid and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phthalic acid and derivatives","Phthalides","Salicylic acid and derivatives","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 m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.","substituents":["Meta_phthalic_acid","Dihydroxybenzoic acid","Benzofuranone","Isobenzofuranone","Hydroxybenzoic acid","Phthalide","Salicylic acid or derivatives","Isocoumaran","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Dicarboxylic acid or derivatives","Vinylogous acid","Lactone","Ketone","Carboxylic acid ester","Carboxylic acid","Organoheterocyclic compound","Oxacycle","Carboxylic acid derivative","Aldehyde","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001106","name":"M-phthalic acid and derivatives","chemont_id":"CHEMONTID:0001106","description":"Aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001105","name":"Phthalic acid and derivatives","chemont_id":"CHEMONTID:0001105","description":"Compounds containing a phthalic acid moiety (or a derivative thereof), which is a benzene ring bearing a carboxylic acid group at two different ring positions. Isomers of phthalic acid include meta-phthalic acid (benzene-1,3-dioic acid), ortho-phthalic acid (benzene-1,2-dioic acid), and para-phthalic acid (benzene-1,4-dioic acid)."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001873","name":"Phthalides","chemont_id":"CHEMONTID:0001873","description":"Compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001578","name":"Benzofuranones","chemont_id":"CHEMONTID:0001578","description":"Organic compounds containing a benzene ring fused to a furanone."},{"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/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/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/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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","2-benzofurans (CHEBI:38831)","benzofurans (CHEBI:35259)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","benzenedicarboxylic acid (CHEBI:26094)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","hydroxybenzoic acid (CHEBI:24676)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}