{"id":13899,"npaid":"NPA013899","original_name":"Nostoclide II","mol_formula":"C21H19ClO3","mol_weight":"354.8330","exact_mass":"354.1023","inchikey":"FJCMKDBQNWQPBT-UNOMPAQXSA-N","smiles":"CC(C)C\\1=C(C(=O)O/C1=C\\C2=CC(=C(C=C2)O)Cl)CC3=CC=CC=C3","cluster_id":1404,"node_id":1172,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H19ClO3/c1-13(2)20-16(10-14-6-4-3-5-7-14)21(24)25-19(20)12-15-8-9-18(23)17(22)11-15/h3-9,11-13,23H,10H2,1-2H3/b19-12-","m_plus_h":"355.1096","m_plus_na":"377.0915","origin_reference":{"doi":"10.1016/0040-4039(93)89005-b","pmid":null,"authors":"Yang, Xuemin; Shimizu, Yuzuru; Steiner, Jorge Rios; Clardy, Jon","title":"Nostoclide I and II, extracellular metabolites from a symbiotic cyanobacterium, Nostoc sp., from the lichen Peltiger a canina","journal":"Tetrahedron Letters","year":1993,"volume":"34","issue":"5","pages":"761-764"},"origin_organism":{"id":54,"type":"Bacterium","genus":"Nostoc","species":"sp.","taxon":{"id":431,"name":"Nostoc","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1177,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":429,"name":"Nostocaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1162}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0040-4039(93)89005-b","structure_smiles":"CC(C)C\\1=C(C(=O)O/C1=C\\C2=CC(=C(C=C2)O)Cl)CC3=CC=CC=C3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0305665"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"CC(C)C1=C(CC2=CC=CC=C2)C(=O)O\\C1=C/C1=CC(Cl)=C(O)C=C1","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=FJCMKDBQNWQPBT-UNOMPAQXSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002320","name":"Halophenols","chemont_id":"CHEMONTID:0002320","description":"Aromatic compounds containing benzene substituted by a hydroxyl group and a halogen atom."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chlorobenzenes","Chlorophenols","Dihydrofurans","Enoate esters","Enol esters","Furanones","Halobenzenes","Halophenols","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","O-chlorophenols","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols"],"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 o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the benzene ring.","substituents":["2-chlorophenol","1-hydroxy-2-unsubstituted benzenoid","Chlorobenzene","Halobenzene","Aryl chloride","Aryl halide","Monocyclic benzene moiety","2-furanone","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Dihydrofuran","Enol ester","Carboxylic acid ester","Lactone","Oxacycle","Carboxylic acid derivative","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Organic oxide","Organic oxygen compound","Carbonyl group","Organooxygen compound","Organochloride","Organohalogen compound","Hydrocarbon derivative","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002771","name":"O-chlorophenols","chemont_id":"CHEMONTID:0002771","description":"Chlorophenols carrying a iodine at the C2 position of the benzene ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002766","name":"Chlorophenols","chemont_id":"CHEMONTID:0002766","description":"Halophenols carrying a chlorine on the benzene ring."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"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/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002354","name":"Enol esters","chemont_id":"CHEMONTID:0002354","description":"Ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group."},{"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/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/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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organochlorine compound (CHEBI:36683)","phenols (CHEBI:33853)","butenolide (CHEBI:50523)","ester (CHEBI:35701)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","monochlorophenol (CHEBI:38857)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organohalogen compound (CHEBI:36684)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","haloarene (CHEBI:50887)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pulvinones"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Diazotetronic acids and derivatives"]}}