{"id":16363,"npaid":"NPA016363","original_name":"DB-2073","mol_formula":"C15H24O2","mol_weight":"236.3550","exact_mass":"236.1776","inchikey":"VERGPVBZPMTZDY-UHFFFAOYSA-N","smiles":"CCCCCCC1=C(C=C(C=C1O)CCC)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24O2/c1-3-5-6-7-9-13-14(16)10-12(8-4-2)11-15(13)17/h10-11,16-17H,3-9H2,1-2H3","m_plus_h":"237.1849","m_plus_na":"259.1668","origin_reference":{"doi":"10.7164/antibiotics.28.943","pmid":1206007,"authors":"Kitahara, T; Kanda, N","title":"DB-2073, a new alkylresorcinol antibiotic. II. The chemical structure of DB-2073","journal":"Journal of Antibiotics","year":1975,"volume":"28","issue":"12","pages":"943-946"},"origin_organism":{"id":5113,"type":"Bacterium","genus":"Pseudomonas","species":"sp. B-9004","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.28.943","structure_smiles":"CCCCCCC1=C(C=C(C=C1O)CCC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00004679269%3%2-hexyl-5-propyl-resorcinol"},{"external_db_name":"npmrd","external_db_code":"NP0004197"}],"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":"CCCCCCC1=C(O)C=C(CCC)C=C1O","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=VERGPVBZPMTZDY-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002811","name":"Phenylpropanes","chemont_id":"CHEMONTID:0002811","description":"Organic compounds containing a phenylpropane moiety."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenediols","Benzenoids","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.","substituents":["Phenylpropane","Resorcinol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002811","name":"Phenylpropanes","chemont_id":"CHEMONTID:0002811","description":"Organic compounds containing a phenylpropane moiety."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["resorcinols (CHEBI:33572)","phenols (CHEBI:33853)","organooxygen compound (CHEBI:36963)","organic molecule (CHEBI:72695)","alkylbenzene (CHEBI:38976)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","benzenes (CHEBI:22712)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Catechols with side chains"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}