{"id":1170,"npaid":"NPA001170","original_name":"Acremonidin A","mol_formula":"C33H26O12","mol_weight":"614.5590","exact_mass":"614.1424","inchikey":"OFAIMNXQEZOWPU-RXKIPKFJSA-N","smiles":"CC1=CC(=C2C(=C1)[C@@H]([C@]34CC5=CC(=C(C(=C5[C@H](C=C3)C(=O)C4=C2O)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)OC(=O)C)O","cluster_id":66,"node_id":62,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H26O12/c1-12-8-16-22(19(37)9-12)30(42)26-27(39)15-6-7-33(26,31(16)45-13(2)34)11-14-10-20(38)25(28(40)21(14)15)29(41)23-17(35)4-5-18(36)24(23)32(43)44-3/h4-10,15,31,35-38,40,42H,11H2,1-3H3/t15-,31-,33-/m0/s1","m_plus_h":"615.1497","m_plus_na":"637.1316","origin_reference":{"doi":"10.7164/antibiotics.56.923","pmid":14763558,"authors":"He, Haiyin; Bigelis, Ramunas; Solum, Eric H.; Greenstein, Michael; Carter, Guy T.","title":"Acremonidins, new polyketide-derived antibiotics produced by Acremonium sp., LL-Cyan 416","journal":"Journal of Antibiotics","year":2003,"volume":"56","issue":"11","pages":"923-930"},"origin_organism":{"id":905,"type":"Fungus","genus":"Acremonium","species":"sp., LL-Cyan 416","taxon":{"id":900,"name":"Acremonium","rank":"genus","taxon_db":"mycobank","external_id":"7028","ncbi_id":159075,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.56.923","structure_smiles":"CC1=CC(=C2C(=C1)[C@@H]([C@]34CC5=CC(=C(C(=C5[C@H](C=C3)C(=O)C4=C2O)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)OC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005104"}],"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":"COC(=O)C1=C(O)C=CC(O)=C1C(=O)C1=C(O)C=C2C[C@@]34C=C[C@H](C(=O)C3=C(O)C3=C(O)C=C(C)C=C3[C@@H]4OC(C)=O)C2=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=OFAIMNXQEZOWPU-RXKIPKFJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000120","name":"Benzophenones","chemont_id":"CHEMONTID:0000120","description":"Organic compounds containing a ketone attached to two phenyl groups."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aryl ketones","Aryl-phenylketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzophenones","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dicarboxylic acids and derivatives","Enols","Hydrocarbon derivatives","Hydroquinones","Hydroxybenzoic acid derivatives","Ketones","Methyl esters","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylketones","Polyols","Salicylic acid and derivatives","Vinylogous acids","m-Hydroxybenzoic acid esters","o-Hydroxybenzoic acid esters"],"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 benzophenones. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","benzoate ester (CHEBI:36054)","naphthols (CHEBI:25392)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","hydroquinones (CHEBI:24646)","phenols (CHEBI:33853)","cyclohexenones (CHEBI:48953)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","benzophenones (CHEBI:22726)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}