{"id":4285,"npaid":"NPA004285","original_name":"Aigialospirol","mol_formula":"C19H22O8","mol_weight":"378.3770","exact_mass":"378.1315","inchikey":"XOJJZYZCRNGOFV-YLZOTCFESA-N","smiles":"C[C@H]1CC=C[C@]2(O1)[C@H]([C@H](C[C@@H](O2)[C@@H]3C4=CC(=CC(=C4C(=O)O3)O)OC)O)O","cluster_id":22,"node_id":21,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H22O8/c1-9-4-3-5-19(26-9)17(22)13(21)8-14(27-19)16-11-6-10(24-2)7-12(20)15(11)18(23)25-16/h3,5-7,9,13-14,16-17,20-22H,4,8H2,1-2H3/t9-,13-,14+,16-,17-,19+/m0/s1","m_plus_h":"379.1388","m_plus_na":"401.1207","origin_reference":{"doi":"10.1021/np030344d","pmid":15043431,"authors":"Vongvilai, Pornrapee; Isaka, Masahiko; Kittakoop, Prasat; Srikitikulchai, Prasert; Kongsaeree, Palangpon; Thebtaranonth, Yodhathai","title":"Ketene Acetal and Spiroacetal Constituents of the Marine Fungus Aigialus parvus BCC 5311","journal":"Journal of Natural Products","year":2004,"volume":"67","issue":"3","pages":"457-460"},"origin_organism":{"id":1695,"type":"Fungus","genus":"Aigialus","species":"parvus BCC 5311","taxon":{"id":647,"name":"Aigialus","rank":"genus","taxon_db":"mycobank","external_id":"6002","ncbi_id":193126,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":646,"name":"Aigialaceae","rank":"family","taxon_db":"mycobank","external_id":"515957","ncbi_id":715274}]}},"syntheses":["10.1021/ol702195w","10.1007/s11426-010-4176-8"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np030344d","structure_smiles":"C[C@H]1CC=C[C@]2(O1)[C@H]([C@H](C[C@@H](O2)[C@@H]3C4=CC(=CC(=C4C(=O)O3)O)OC)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005224"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. 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This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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/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/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":["2-benzofurans (CHEBI:38831)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","ketal (CHEBI:59777)","pyrans (CHEBI:26407)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Zearalenones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}