{"id":14897,"npaid":"NPA014897","original_name":"Phellinsin A","mol_formula":"C18H14O8","mol_weight":"358.3020","exact_mass":"358.0689","inchikey":"OIVDIVRTEKNHDH-BJMVGYQFSA-N","smiles":"C1=CC(=C(C=C1/C=C/2\\C(C(OC2=O)C3=CC(=C(C=C3)O)O)C(=O)O)O)O","cluster_id":5253,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H14O8/c19-11-3-1-8(6-13(11)21)5-10-15(17(23)24)16(26-18(10)25)9-2-4-12(20)14(22)7-9/h1-7,15-16,19-22H,(H,23,24)/b10-5+","m_plus_h":"359.0762","m_plus_na":"381.0581","origin_reference":{"doi":"10.7164/antibiotics.53.903","pmid":11099223,"authors":"Hwang; Yun; Kim; Kwon; Lee; Jeong","title":"Phellinsin A, a novel chitin synthases inhibitor produced by Phellinus sp. PL3","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"9","pages":"903-911"},"origin_organism":{"id":4878,"type":"Fungus","genus":"Phellinus","species":"sp. PL3","taxon":{"id":1637,"name":"Phellinus","rank":"genus","taxon_db":"mycobank","external_id":"18246","ncbi_id":40470,"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":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.53.903","structure_smiles":"C1=CC(=C(C=C1/C=C/2\\C(C(OC2=O)C3=CC(=C(C=C3)O)O)C(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00006718013%rel-(2R,3R,4E)-2-(3,4-Dihydroxyphenyl)-4-[(3,4-dihydroxyphenyl)methylene]tetrahydro-5-oxo-3-furancarboxylic acid = Phellinsin A %3"},{"external_db_name":"npmrd","external_db_code":"NP0003545"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"OC(=O)C1C(OC(=O)\\C1=C\\C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=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=OIVDIVRTEKNHDH-BJMVGYQFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001286","name":"Benzenediols","chemont_id":"CHEMONTID:0001286","description":"Organic compounds containing two hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Dicarboxylic acids and derivatives","Enoate esters","Gamma butyrolactones","Hydrocarbon derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Phenols"],"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 catechols. 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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":["phenols (CHEBI:33853)","gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","benzenes (CHEBI:22712)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","benzenediols (CHEBI:33570)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Neolignans"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Lignans"]}}