{"id":25723,"npaid":"NPA025723","original_name":"Oscillatoxin E","mol_formula":"C33H45BrO8","mol_weight":"649.6190","exact_mass":"648.2298","inchikey":"SXZAPDMYMYDYSU-FSGUNDMBSA-N","smiles":"CO[C@@H](CC[C@H](C)[C@H]1OC2=C(/C(=C/C(=O)O[C@@H]3CC(=O)O[C@@H]3C)[C@H](C)CC2(C)C)[C@H](OC)[C@@H]1C)C1=C(Br)C=CC(O)=C1","cluster_id":7784,"node_id":5304,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H45BrO8/c1-17(9-12-25(38-7)23-13-21(35)10-11-24(23)34)30-19(3)31(39-8)29-22(18(2)16-33(5,6)32(29)42-30)14-27(36)41-26-15-28(37)40-20(26)4/h10-11,13-14,17-20,25-26,30-31,35H,9,12,15-16H2,1-8H3/b22-14+/t17-,18+,19+,20+,25-,26+,30+,31+/m0/s1","m_plus_h":"649.2371","m_plus_na":"671.2190","origin_reference":{"doi":"10.1016/j.tet.2019.03.020","pmid":null,"authors":"Nagai, Hiroshi; Watanabe, Minami; Sato, Shingo; Kawaguchi, Mioko; Xiao, Yue-Yun; Hayashi, Kazutaka; Watanabe, Ryuichi; Uchida, Hajime; Satake, Masayuki","title":"New aplysiatoxin derivatives from the Okinawan cyanobacterium Moorea producens","journal":"Tetrahedron","year":2019,"volume":"75","issue":"17","pages":"2486-2494"},"origin_organism":{"id":1121,"type":"Bacterium","genus":"Moorea","species":"producens","taxon":{"id":479,"name":"Moorea","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1155738,"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":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tet.2019.03.020","structure_smiles":"CO[C@@H](CC[C@H](C)[C@H]1OC2=C(/C(=C/C(=O)O[C@@H]3CC(=O)O[C@@H]3C)[C@H](C)CC2(C)C)[C@H](OC)[C@@H]1C)C1=C(Br)C=CC(O)=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"CO[C@@H](CC[C@H](C)[C@H]1OC2=C([C@H](OC)[C@@H]1C)\\C(=C\\C(=O)O[C@@H]1CC(=O)O[C@@H]1C)[C@H](C)CC2(C)C)c1cc(O)ccc1Br","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=SXZAPDMYMYDYSU-FSGUNDMBSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Aryl bromides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzopyrans","Benzylethers","Bromobenzenes","Bromophenols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Ethers","Gamma butyrolactones","Halobenzenes","Halophenols","Hydrocarbon derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","P-bromophenols","Phenols","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.","substituents":["Benzopyran","Benzylether","4-bromophenol","4-halophenol","1-hydroxy-2-unsubstituted benzenoid","Phenol","Halobenzene","Bromobenzene","Benzenoid","Gamma butyrolactone","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Aryl halide","Aryl bromide","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Tetrahydrofuran","Lactone","Carboxylic acid ester","Oxacycle","Ether","Dialkyl ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organobromide","Organohalogen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002542","name":"Benzylethers","chemont_id":"CHEMONTID:0002542","description":"Aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002769","name":"P-bromophenols","chemont_id":"CHEMONTID:0002769","description":"Bromophenols carrying a iodine at the C4 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001098","name":"Bromobenzenes","chemont_id":"CHEMONTID:0001098","description":"Organic compounds containing a bromine atom attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001029","name":"Aryl bromides","chemont_id":"CHEMONTID:0001029","description":"Organic compounds containing the acyl bromide functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/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/C0001515","name":"Organobromides","chemont_id":"CHEMONTID:0001515","description":"Compounds containing a chemical bond between a carbon atom and a bromine atom."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzyl ether (CHEBI:59859)","bromophenol (CHEBI:33624)","organobromine compound (CHEBI:37141)","phenols (CHEBI:33853)","gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","benzopyran (CHEBI:22727)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","halophenol (CHEBI:38856)","organohalogen compound (CHEBI:36684)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organooxygen compound (CHEBI:36963)","haloarene (CHEBI:50887)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Ansa macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}