{"id":25724,"npaid":"NPA025724","original_name":"Oscillatoxin F","mol_formula":"C33H47BrO9","mol_weight":"667.6340","exact_mass":"666.2403","inchikey":"OOIYWHWKLPEPEA-UFBUSALDSA-N","smiles":"CO[C@@H](CC[C@H](C)[C@H]1O[C@@]2(C[C@H](OC)[C@@H]1C)OC(CC(=O)O[C@@H]1CC(=O)O[C@@H]1C)=C(C)CC2(C)C)C1=C(Br)C=CC(O)=C1","cluster_id":7785,"node_id":5304,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H47BrO9/c1-18(9-12-25(38-7)23-13-22(35)10-11-24(23)34)31-20(3)28(39-8)17-33(43-31)32(5,6)16-19(2)26(42-33)14-30(37)41-27-15-29(36)40-21(27)4/h10-11,13,18,20-21,25,27-28,31,35H,9,12,14-17H2,1-8H3/t18-,20-,21+,25-,27+,28-,31+,33+/m0/s1","m_plus_h":"667.2476","m_plus_na":"689.2295","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]1O[C@@]2(C[C@H](OC)[C@@H]1C)OC(CC(=O)O[C@@H]1CC(=O)O[C@@H]1C)=C(C)CC2(C)C)C1=C(Br)C=CC(O)=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CO[C@@H](CC[C@H](C)[C@H]1O[C@@]2(C[C@H](OC)[C@@H]1C)OC(CC(=O)O[C@@H]1CC(=O)O[C@@H]1C)=C(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=OOIYWHWKLPEPEA-UFBUSALDSA-N","subclass":{"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)."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Acetals","Aryl bromides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzylethers","Bromobenzenes","Bromophenols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Gamma butyrolactones","Halobenzenes","Halophenols","Hydrocarbon derivatives","Ketals","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","P-bromophenols","Phenols","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).","substituents":["Benzylether","4-bromophenol","4-halophenol","1-hydroxy-2-unsubstituted benzenoid","Ketal","Phenol","Halobenzene","Bromobenzene","Oxane","Gamma butyrolactone","Dicarboxylic acid or derivatives","Aryl halide","Aryl bromide","Tetrahydrofuran","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Carboxylic acid derivative","Acetal","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/C0002542","name":"Benzylethers","chemont_id":"CHEMONTID:0002542","description":"Aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/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/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/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/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":["bromophenol (CHEBI:33624)","ketal (CHEBI:59777)","organobromine compound (CHEBI:37141)","phenols (CHEBI:33853)","oxanes (CHEBI:46942)","gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","benzyl ether (CHEBI:59859)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","halophenol (CHEBI:38856)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","acetal (CHEBI:59769)","benzenes (CHEBI:22712)","organohalogen compound (CHEBI:36684)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}