{"id":2180,"npaid":"NPA002180","original_name":"Curvularin-7-O-β-D-glucopyranoside","mol_formula":"C22H30O10","mol_weight":"454.4720","exact_mass":"454.1839","inchikey":"ZVZVCUJMXWWVOP-ZJSNUJCSSA-N","smiles":"C[C@H]1CCCCCC(=O)C2=C(C=C(C=C2CC(=O)O1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O","cluster_id":1323,"node_id":1115,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H30O10/c1-11-5-3-2-4-6-14(25)18-12(8-17(26)30-11)7-13(24)9-15(18)31-22-21(29)20(28)19(27)16(10-23)32-22/h7,9,11,16,19-24,27-29H,2-6,8,10H2,1H3/t11-,16+,19+,20-,21+,22+/m0/s1","m_plus_h":"455.1912","m_plus_na":"477.1731","origin_reference":{"doi":"10.1080/14786419.2015.1047775","pmid":26119337,"authors":"Ye, Xuewei; Anjum, Komal; Song, Tengfei; Wang, Wenling; Yu, Siran; Huang, Haocai; Lian, Xiao-Yuan; Zhang, Zhizhen","title":"A new curvularin glycoside and its cytotoxic and antibacterial analogues from marine actinomycete Pseudonocardia sp. HS7","journal":"Natural Product Research","year":2016,"volume":"30","issue":"10","pages":"1156-1161"},"origin_organism":{"id":1486,"type":"Bacterium","genus":"Pseudonocardia","species":"sp. HS7","taxon":{"id":238,"name":"Pseudonocardia","rank":"genus","taxon_db":"lpsn","external_id":"516421","ncbi_id":1847,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/14786419.2015.1047775","structure_smiles":"C[C@H]1CCCCCC(=O)C2=C(C=C(C=C2CC(=O)O1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014361"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"C[C@H]1CCCCCC(=O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(O)C=C2CC(=O)O1","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=ZVZVCUJMXWWVOP-ZJSNUJCSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetals","Alcohols and polyols","Aldehydes","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Ketones","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenolic glycosides","Phenols","Phenylpropanoids and polyketides","Polyols","Primary alcohols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as phenolic glycosides. 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Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional 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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["macrolide (CHEBI:25106)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","aldehyde (CHEBI:17478)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":true,"class_results":["Zearalenones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}