{"id":504,"npaid":"NPA000504","original_name":"2,3-dihydroxy-N-benzoylserine dimer","mol_formula":"C20H20N2O11","mol_weight":"464.3830","exact_mass":"464.1067","inchikey":"KLXJDVFEFZPIMN-RYUDHWBXSA-N","smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12-/m0/s1","m_plus_h":"465.1140","m_plus_na":"487.0959","origin_reference":{"doi":"10.1111/j.1574-6968.2001.tb10556.x","pmid":11267771,"authors":"Fiedler, H P; Krastel, P; Müller, J; Gebhardt, K; Zeeck, A","title":"Enterobactin: the characteristic catecholate siderophore of Enterobacteriaceae is produced by Streptomyces species","journal":"FEMS Microbiology Letters","year":2001,"volume":"196","issue":"2","pages":"147-151"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1111/j.1574-6968.2001.tb10556.x","structure_smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003629"}],"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":"OC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(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=KLXJDVFEFZPIMN-RYUDHWBXSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Dicarboxylic acids and derivatives","Hippuric acids","Hippuric acids and derivatives","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxybenzoic acid derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Primary alcohols","Salicylamides","Salicylic acid and derivatives","Secondary carboxylic acid amides","Serine and derivatives","Vinylogous acids"],"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 hippuric acids. 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Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol 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/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/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","N-acyl-amino acid (CHEBI:51569)","serine derivative (CHEBI:26649)","salicylamides (CHEBI:53443)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","phenols (CHEBI:33853)","3-hydroxy carboxylic acid (CHEBI:61355)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","carboxamide (CHEBI:37622)","carboxylic acid (CHEBI:33575)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","primary alcohol (CHEBI:15734)","N-acylglycine (CHEBI:16180)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","hydroxy carboxylic acid (CHEBI:24669)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","benzamides (CHEBI:22702)","carboxylic acid anion (CHEBI:29067)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}