{"id":8431,"npaid":"NPA008431","original_name":"Aigialomycin E","mol_formula":"C18H22O6","mol_weight":"334.3680","exact_mass":"334.1416","inchikey":"NHAQNKDEUQPSIX-FGXYAFLCSA-N","smiles":"C[C@@H]1C/C=C/[C@H]([C@H](CC/C=C\\C2=CC(=CC(=C2C(=O)O1)O)O)O)O","cluster_id":22,"node_id":21,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2-,8-4+/t11-,14+,15-/m1/s1","m_plus_h":"335.1489","m_plus_na":"357.1308","origin_reference":{"doi":"10.1021/jo010930g","pmid":11871887,"authors":"Isaka, Masahiko; Suyarnsestakorn, Chotika; Tanticharoen, Morakot; Kongsaeree, Palangpon; Thebtaranonth, Yodhathai","title":"Aigialomycins A-E, new resorcylic macrolides from the marine mangrove fungus Aigialus parvus","journal":"Journal of Organic Chemistry","year":2002,"volume":"67","issue":"5","pages":"1561-1566"},"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo010930g","structure_smiles":"C[C@@H]1C/C=C/[C@H]([C@H](CC/C=C\\C2=CC(=CC(=C2C(=O)O1)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851779%NCGC00347808-02_C18H22O6_(5E,11E)-7,8,14,16-Tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzox%1!CCMSLIB00000851782%NCGC00347808-02_C18H22O6_(5E,11E)-7,8,14,16-Tetrahydroxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzox%1"},{"external_db_name":"npmrd","external_db_code":"NP0004072"},{"external_db_name":"npmrd","external_db_code":"NP0325303"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=NHAQNKDEUQPSIX-FGXYAFLCSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"C[C@@H]1C\\C=C\\[C@@H](O)[C@@H](O)CC\\C=C/C2=CC(O)=CC(O)=C2C(=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=NHAQNKDEUQPSIX-FGXYAFLCSA-N","subclass":null,"ancestors":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxybenzoic acid (CHEBI:24676)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","carboxylic acid (CHEBI:33575)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Zearalenones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}