{"id":24743,"npaid":"NPA024743","original_name":"Coibacin C","mol_formula":"C15H19ClO2","mol_weight":"266.7680","exact_mass":"266.1074","inchikey":"CEOONFMQXSOFRK-DTSYYBRBSA-N","smiles":"C/C(=C\\Cl)/C/C=C/C=C/CC[C@@H]1CC=CC(=O)O1","cluster_id":7547,"node_id":5162,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H19ClO2/c1-13(12-16)8-5-3-2-4-6-9-14-10-7-11-15(17)18-14/h2-5,7,11-12,14H,6,8-10H2,1H3/b4-2+,5-3+,13-12+/t14-/m1/s1","m_plus_h":"267.1147","m_plus_na":"289.0966","origin_reference":{"doi":"10.1021/ol301607q","pmid":22794317,"authors":"Balunas MJ; Grosso MF; Villa FA; Engene N; McPhail KL; Tidgewell K; Pineda LM; Gerwick L; Spadafora C; Kyle DE; Gerwick WH","title":"Coibacins A-D, antileishmanial marine cyanobacterial polyketides with intriguing biosynthetic origins.","journal":"Organic Letters","year":2012,"volume":"14","issue":"15","pages":"3878-3881"},"origin_organism":{"id":945,"type":"Bacterium","genus":"Oscillatoria","species":"sp.","taxon":{"id":481,"name":"Oscillatoria","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1158,"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":"10.1021/ol301607q","structure_smiles":"C/C(=C\\Cl)/C/C=C/C=C/CC[C@@H]1CC=CC(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010973"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},"smiles":"[H]\\C(Cl)=C(\\C)C\\C([H])=C(/[H])\\C(\\[H])=C(/[H])CC[C@]1([H])CC=CC(=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=CEOONFMQXSOFRK-DTSYYBRBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"ancestors":["Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Dihydropyranones","Enoate esters","Haloalkenes","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pyranones and derivatives","Pyrans","Vinyl chlorides","Vinyl halides"],"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 dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.","substituents":["Dihydropyranone","Enoate ester","Alpha,beta-unsaturated carboxylic ester","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Vinyl chloride","Vinyl halide","Oxacycle","Chloroalkene","Haloalkene","Organohalogen compound","Organochloride","Organooxygen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Carbonyl group","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001211","name":"Dihydropyranones","chemont_id":"CHEMONTID:0001211","description":"Compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","organochlorine compound (CHEBI:36683)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","chloroalkene (CHEBI:36387)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyranone (CHEBI:37963)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","pyrans (CHEBI:26407)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}