{"id":25561,"npaid":"NPA025561","original_name":"Kendomycin B","mol_formula":"C29H42O5","mol_weight":"470.6500","exact_mass":"470.3032","inchikey":"KWKITCKAXYJDML-RPSOVOHRSA-N","smiles":"C[C@H]\\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C=C4C3=C[C@@](O4)([C@H](C[C@@H](C/C(=C1)/C)C)C)O)O)C)C)C","cluster_id":3418,"node_id":2583,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H42O5/c1-15-8-9-24-20(6)19(5)21(7)28(33-24)26-22-14-29(32,34-25(22)13-23(30)27(26)31)18(4)12-17(3)11-16(2)10-15/h10,13-15,17-21,24,28,31-32H,8-9,11-12H2,1-7H3/b16-10+/t15-,17+,18-,19-,20+,21+,24+,28+,29+/m0/s1","m_plus_h":"471.3105","m_plus_na":"493.2924","origin_reference":{"doi":"10.1021/acs.jnatprod.9b00654","pmid":31765156,"authors":"Zhang S; Xie Q; Sun C; Tian XP; Gui C; Qin X; Zhang H; Ju J","title":"Cytotoxic Kendomycins Containing the Carbacylic Ansa Scaffold from the Marine-Derived Verrucosispora sp. SCSIO 07399.","journal":"Journal of Natural Products","year":2019,"volume":null,"issue":null,"pages":null},"origin_organism":{"id":9358,"type":"Bacterium","genus":"Verrucosispora","species":"sp. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","dihydrofuran (CHEBI:51659)","hemiacetal (CHEBI:5653)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","enol (CHEBI:33823)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":true,"class_results":["Ansa macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}