{"id":32239,"npaid":"NPA032239","original_name":"Anaenamide B","mol_formula":"C27H38ClNO8","mol_weight":"540.0530","exact_mass":"539.2286","inchikey":"IXCTXXVLJZQBQP-WNFKXCOPSA-N","smiles":"CCCCCC1=C(C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)NC/C=C(/Cl)C(=O)OC)[C@@H](C)CC)C(OC)=CC=C1","cluster_id":9387,"node_id":6292,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H38ClNO8/c1-7-9-10-12-19-13-11-14-21(34-5)22(19)26(32)37-23(17(3)8-2)27(33)36-18(4)24(30)29-16-15-20(28)25(31)35-6/h11,13-15,17-18,23H,7-10,12,16H2,1-6H3,(H,29,30)/b20-15+/t17-,18-,23+/m0/s1","m_plus_h":"540.2359","m_plus_na":"562.2178","origin_reference":{"doi":"10.1021/acs.orglett.0c01281","pmid":32418432,"authors":"Brumley, David A; Gunasekera, Sarath P; Chen, Qi-Yin; Paul, Valerie J; Luesch, Hendrik","title":"Discovery, Total Synthesis, and SAR of Anaenamides A and B: Anticancer Cyanobacterial Depsipeptides with a Chlorinated Pharmacophore.","journal":"Organic Letters","year":2020,"volume":"22","issue":"11","pages":"4235-4239"},"origin_organism":{"id":2500,"type":"Bacterium","genus":"Hormoscilla","species":"sp.","taxon":{"id":485,"name":"Hormoscilla","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":881023,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":484,"name":"Gomontiellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892255}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.0c01281","structure_smiles":"CCCCCC1=C(C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)NC/C=C(/Cl)C(=O)OC)[C@@H](C)CC)C(OC)=CC=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"[H][C@@](OC(=O)c1c(CCCCC)cccc1OC)([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)NC\\C=C(\\Cl)C(=O)OC","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=IXCTXXVLJZQBQP-WNFKXCOPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":[],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as depsipeptides. 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