{"id":21813,"npaid":"NPA021813","original_name":"Cylindrofridin A","mol_formula":"C20H31ClO4","mol_weight":"370.9170","exact_mass":"370.1911","inchikey":"MONOMZXDURAAAV-BKCMZVEJSA-N","smiles":"CCCCC(CCCC[C@H](C)[C@H](C1=CC(=CC(=C1)O)O)OC(=O)C)Cl","cluster_id":6386,"node_id":642,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H31ClO4/c1-4-5-9-17(21)10-7-6-8-14(2)20(25-15(3)22)16-11-18(23)13-19(24)12-16/h11-14,17,20,23-24H,4-10H2,1-3H3/t14-,17?,20+/m0/s1","m_plus_h":"371.1984","m_plus_na":"393.1803","origin_reference":{"doi":"10.1021/acs.jnatprod.5b00768","pmid":26684177,"authors":"Preisitsch, Michael; Niedermeyer, Timo H. J.; Heiden, Stefan E.; Neidhardt, Inga; Kumpfmüller, Jana; Wurster, Martina; Harmrolfs, Kirsten; Wiesner, Christoph; Enke, Heike; Müller, Rolf; Mundt, Sabine","title":"Cylindrofridins A-C, Linear Cylindrocyclophane-Related Alkylresorcinols from the Cyanobacterium Cylindrospermum stagnale","journal":"Journal of Natural Products","year":2016,"volume":"79","issue":"1","pages":"106-115"},"origin_organism":{"id":6881,"type":"Bacterium","genus":"Cylindrospermum","species":"stagnale PCC 7417","taxon":{"id":430,"name":"Cylindrospermum","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":56106,"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":"10.1021/acs.jnatprod.5b00768","structure_smiles":"CCCCC(CCCC[C@H](C)[C@H](C1=CC(=CC(=C1)O)O)OC(=O)C)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014999"}],"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":"CCCCC(Cl)CCCC[C@H](C)[C@@H](OC(C)=O)c1cc(O)cc(O)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=MONOMZXDURAAAV-BKCMZVEJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001097","name":"Benzyloxycarbonyls","chemont_id":"CHEMONTID:0001097","description":"Organic compounds containing a carbonyl group substituted with a benzyloxyl group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl chlorides","Alkyl halides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzyloxycarbonyls","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Phenols","Phenylpropanes","Resorcinols"],"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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.","substituents":["Benzyloxycarbonyl","Phenylpropane","Resorcinol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Carboxylic acid ester","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Alkyl chloride","Organochloride","Organohalogen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Alkyl halide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001097","name":"Benzyloxycarbonyls","chemont_id":"CHEMONTID:0001097","description":"Organic compounds containing a carbonyl group substituted with a benzyloxyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002811","name":"Phenylpropanes","chemont_id":"CHEMONTID:0002811","description":"Organic compounds containing a phenylpropane moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alkylbenzene (CHEBI:38976)","resorcinols (CHEBI:33572)","phenols (CHEBI:33853)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organochlorine compound (CHEBI:36683)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzenediols (CHEBI:33570)","organooxygen compound (CHEBI:36963)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Monoalkylresorcinols"],"pathway_results":["Polyketides"],"superclass_results":["Alkylresorsinols"]}}