{"id":16112,"npaid":"NPA016112","original_name":"8'-Phosphoamicoumacin B","mol_formula":"C20H29N2O11P","mol_weight":"504.4290","exact_mass":"504.1509","inchikey":"NLUHYUXAIVNNFB-UHFFFAOYSA-N","smiles":"CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C(CC(=O)O)N)O)OP(=O)(O)O","cluster_id":200,"node_id":187,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H29N2O11P/c1-9(2)6-12(14-7-10-4-3-5-13(23)16(10)20(28)32-14)22-19(27)18(33-34(29,30)31)17(26)11(21)8-15(24)25/h3-5,9,11-12,14,17-18,23,26H,6-8,21H2,1-2H3,(H,22,27)(H,24,25)(H2,29,30,31)","m_plus_h":"505.1582","m_plus_na":"527.1401","origin_reference":{"doi":"10.1038/ja.2007.99","pmid":18277000,"authors":"Hashimoto, Makoto; Taguchi, Takaaki; Nishida, Satoshi; Ueno, Kouji; Koizumi, Kaio; Aburada, Masaki; Ichinose, Koji","title":"Isolation of 8′-Phosphate Ester Derivatives of Amicoumacins: Structure-activity Relationship of Hydroxy Amino Acid Moiety","journal":"Journal of Antibiotics","year":2007,"volume":"60","issue":"12","pages":"752-756"},"origin_organism":{"id":823,"type":"Bacterium","genus":"Bacillus","species":"pumilus","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2007.99","structure_smiles":"CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C(CC(=O)O)N)O)OP(=O)(O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007573"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CC(C)CC(NC(=O)C(OP(O)(O)=O)C(O)C(N)CC(O)=O)C1CC2=C(C(O)=CC=C2)C(=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=NLUHYUXAIVNNFB-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1,2-aminoalcohols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","2-benzopyrans","Alcohols and polyols","Alkanolamines","Alkyl phosphates","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Benzenoids","Benzopyrans","Beta amino acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lactones","Lipids and lipid-like molecules","Medium-chain fatty acids","Medium-chain hydroxy acids and derivatives","Monoalkyl phosphates","Monoalkylamines","Monocarboxylic acids and derivatives","Monosaccharides","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic phosphoric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenols","Phosphate esters","Phosphoethanolamines","Primary amines","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.","substituents":["Beta amino acid or derivatives","2-benzopyran","Isochromane","Benzopyran","Medium-chain hydroxy acid","Phosphoethanolamine","Medium-chain fatty acid","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Hydroxy fatty acid","Phenol","Amino fatty acid","Monoalkyl phosphate","Benzenoid","Alkyl phosphate","Monosaccharide","Phosphoric acid ester","N-acyl-amine","Organic phosphoric acid derivative","Fatty acid","Fatty acyl","Fatty amide","Vinylogous acid","Amino acid","Carboxamide group","Secondary alcohol","Secondary carboxylic acid amide","1,2-aminoalcohol","Carboxylic acid ester","Lactone","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Oxacycle","Carboxylic acid","Primary amine","Hydrocarbon derivative","Primary aliphatic amine","Organonitrogen compound","Carbonyl group","Organooxygen compound","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001878","name":"Beta amino acids and derivatives","chemont_id":"CHEMONTID:0001878","description":"Amino acids having a (-NH2) group attached to the beta carbon atom."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003411","name":"2-benzopyrans","chemont_id":"CHEMONTID:0003411","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000299","name":"Medium-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000299","description":"Hydroxy acids with a 6 to 12 carbon atoms long side chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001266","name":"Phosphoethanolamines","chemont_id":"CHEMONTID:0001266","description":"Compounds containing a phosphate linked to the second carbon of an ethanolamine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"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/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/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003458","name":"Monoalkyl phosphates","chemont_id":"CHEMONTID:0003458","description":"Organic compounds containing a phosphate group that is linked to exactly one alkyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. 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