{"id":33050,"npaid":"NPA033050","original_name":"Corynecin III","mol_formula":"C13H18N2O5","mol_weight":"282.2960","exact_mass":"282.1216","inchikey":"IUBVSPMUTLUQHL-VXGBXAGGSA-N","smiles":"CC(C)C(=O)N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1","cluster_id":5596,"node_id":3962,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H18N2O5/c1-8(2)13(18)14-11(7-16)12(17)9-3-5-10(6-4-9)15(19)20/h3-6,8,11-12,16-17H,7H2,1-2H3,(H,14,18)/t11-,12-/m1/s1","m_plus_h":"283.1289","m_plus_na":"305.1108","origin_reference":{"doi":"10.1080/00021369.1972.10860526","pmid":null,"authors":"Shirahata, Kunikatsu; Hayashi, Tadatoshi; Deguchi, Takashi; Suzuki, Takeo; Matsubara, Isao","title":"The Structures of Corynecins; Chloramphenicol Analogues Produced by an-Paraffin-grown Bacterium.","journal":"Agricultural and Biological Chemistry","year":1972,"volume":"36","issue":"12","pages":"2229-2232"},"origin_organism":{"id":10694,"type":"Bacterium","genus":"Corynebacterium","species":"sp.","taxon":{"id":308,"name":"Corynebacterium","rank":"genus","taxon_db":"lpsn","external_id":"515427","ncbi_id":1716,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":307,"name":"Corynebacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1653}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/00021369.1972.10860526","structure_smiles":"CC(C)C(=O)N[C@H](CO)[C@H](O)C1=CC=C([N+](=O)[O-])C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002284"}],"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":"CC(C)C(=O)N[C@H](CO)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O","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=IUBVSPMUTLUQHL-VXGBXAGGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000036","name":"Nitrobenzenes","chemont_id":"CHEMONTID:0000036","description":"Compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group."},"ancestors":["Alcohols and polyols","Allyl-type 1,3-dipolar organic compounds","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","C-nitro compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Nitroaromatic compounds","Nitrobenzenes","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organic salts","Organic zwitterions","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary carboxylic acid amides"],"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 nitrobenzenes. 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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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic compound (CHEBI:33655)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","primary alcohol (CHEBI:15734)","organonitrogen compound (CHEBI:35352)","zwitterion (CHEBI:27369)","organic molecular entity (CHEBI:50860)","organic salt (CHEBI:24868)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aromatic alcohol (CHEBI:33854)","nitrobenzenes (CHEBI:48109)","chemical entity (CHEBI:24431)","nitro compound (CHEBI:35715)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}