{"id":24619,"npaid":"NPA024619","original_name":"Sorbicillin","mol_formula":"C14H16O3","mol_weight":"232.2790","exact_mass":"232.1099","inchikey":"RKKPUBAAIGFXOG-YTXTXJHMSA-N","smiles":"C/C=C/C=C/C(=O)C1=CC(=C(C(=C1O)C)O)C","cluster_id":2026,"node_id":1365,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+","m_plus_h":"233.1172","m_plus_na":"255.0991","origin_reference":{"doi":"10.1016/S0040-4020(01)88647-6","pmid":null,"authors":"Trifonov, LS; Bierj, JH; Prewo, R; Dreidig; AS","title":"Isolation and structure elucidation of three metabolites from verticillium intertextum: sorbicillin, dihydrosorbicillin and bisvertinoquinol","journal":"Tetrahedron","year":1983,"volume":"39","issue":"24","pages":"4243-4256"},"origin_organism":{"id":8714,"type":"Fungus","genus":"Verticillium","species":"inlertexlum","taxon":{"id":1110,"name":"Verticillium","rank":"genus","taxon_db":"mycobank","external_id":"10400","ncbi_id":1036719,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1104,"name":"Glomerellales","rank":"order","taxon_db":"mycobank","external_id":"515429","ncbi_id":1028384},{"id":1108,"name":"Plectosphaerellaceae","rank":"family","taxon_db":"mycobank","external_id":"510694","ncbi_id":1033978}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/S0040-4020(01)88647-6","structure_smiles":"C/C=C/C=C/C(=O)C1=CC(=C(C(=C1O)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001404"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000845085%NCGC00180484-02!(2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one%1!CCMSLIB00004689493%sorbicillin%3!CCMSLIB00004689494%sorbicillin%3"},{"external_db_name":"npmrd","external_db_code":"NP0308943"}],"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":"C\\C=C\\C=C\\C(=O)C1=CC(C)=C(O)C(C)=C1O","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=RKKPUBAAIGFXOG-YTXTXJHMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004208","name":"Xylenes","chemont_id":"CHEMONTID:0004208","description":"Aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups."},"ancestors":["Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Cresols","Enones","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Ortho cresols","Para cresols","Phenols","Resorcinols","Vinylogous acids","Xylenes","Xylenols","m-Xylenes"],"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 xylenols. 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They have the generic structure RC(=O)R', where R = aryl group and 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/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["xylene (CHEBI:27338)","resorcinols (CHEBI:33572)","hydroxytoluene (CHEBI:24751)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","enone (CHEBI:51689)","enol (CHEBI:33823)","olefinic compound (CHEBI:78840)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","alcohol (CHEBI:30879)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","phenols (CHEBI:33853)","benzenediols (CHEBI:33570)","methoxybenzene (CHEBI:51683)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)","alpha,beta-unsaturated ketone (CHEBI:51721)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Sorbicilinoids"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}