{"id":11930,"npaid":"NPA011930","original_name":"(1'S)-7-hydroxy-3-(1'-hydroxy-3'-oxobutyl)chromone-5-carboxylic acid","mol_formula":"C14H12O7","mol_weight":"292.2430","exact_mass":"292.0583","inchikey":"PEKVXUBDORIMOH-JTQLQIEISA-N","smiles":"CC(=O)C[C@@H](C1=COC2=C(C1=O)C(=CC(=C2)O)C(=O)O)O","cluster_id":4546,"node_id":3326,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H12O7/c1-6(15)2-10(17)9-5-21-11-4-7(16)3-8(14(19)20)12(11)13(9)18/h3-5,10,16-17H,2H2,1H3,(H,19,20)/t10-/m0/s1","m_plus_h":"293.0656","m_plus_na":"315.0475","origin_reference":{"doi":"10.1021/np4000944","pmid":23972215,"authors":"Gan, Maoluo; Liu, Yufeng; Bai, Yinlei; Guan, Yan; Li, Li; Gao, Rongmei; He, Weiying; You, Xuefu; Li, Yuhuan; Yu, Liyan; Xiao, Chunling","title":"Polyketides with New Delhi metallo-β-lactamase 1 inhibitory activity from Penicillium sp","journal":"Journal of Natural Products","year":2013,"volume":"76","issue":"9","pages":"1535-1540"},"origin_organism":{"id":2545,"type":"Fungus","genus":"Penicillium","species":"sp. I09F 484","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np4000944","structure_smiles":"CC(=O)C[C@@H](C1=COC2=C(C1=O)C(=CC(=C2)O)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012062"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CC(=O)C[C@H](O)C1=COC2=C(C1=O)C(=CC(O)=C2)C(O)=O","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=PEKVXUBDORIMOH-JTQLQIEISA-N","subclass":{"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."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Benzopyrans","Beta-hydroxy ketones","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chromones","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyranones and derivatives","Pyrans","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.","substituents":["Chromone","Hydroxybenzoic acid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Pyranone","Beta-hydroxy ketone","Benzenoid","Pyran","Heteroaromatic compound","Ketone","Secondary alcohol","Carboxylic acid derivative","Carboxylic acid","Oxacycle","Hydrocarbon derivative","Organic oxide","Alcohol","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aromatic alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."},{"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/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/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxybenzoic acid (CHEBI:24676)","pyranone (CHEBI:37963)","phenols (CHEBI:33853)","beta-hydroxy ketone (CHEBI:55380)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","chromones (CHEBI:23238)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Chromones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}