{"id":22869,"npaid":"NPA022869","original_name":"Pseudochelin A","mol_formula":"C20H23N3O5","mol_weight":"385.4200","exact_mass":"385.1638","inchikey":"SFLDBSNOISLFEG-LBPRGKRZSA-N","smiles":"C1[C@@H](NC(=N1)C2=C(C(=CC=C2)O)O)CCCCNC(=O)C3=C(C(=CC=C3)O)O","cluster_id":6999,"node_id":4821,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H23N3O5/c24-15-8-3-6-13(17(15)26)19-22-11-12(23-19)5-1-2-10-21-20(28)14-7-4-9-16(25)18(14)27/h3-4,6-9,12,24-27H,1-2,5,10-11H2,(H,21,28)(H,22,23)/t12-/m0/s1","m_plus_h":"386.1711","m_plus_na":"408.1530","origin_reference":{"doi":"10.1016/j.tet.2017.03.051","pmid":null,"authors":"Sonnenschein, Eva C.; Stierhof, Marc; Goralczyk, Stephan; Vabre, Floriane M.; Pellissier, Leonie; Hanssen, Kine Østnes; de la Cruz, Mercedes; Díaz, Caridad; de Witte, Peter; Copmans, Daniëlle; Andersen, Jeanette Hammer; Hansen, Espen; Kristoffersen, Venke; Tormo, José R.; Ebel, Rainer; Milne, Bruce F.; Deng, Hai; Gram, Lone; Jaspars, Marcel; Tabudravu, Jioji N.","title":"Pseudochelin A, a siderophore of Pseudoalteromonas piscicida S2040","journal":"Tetrahedron","year":2017,"volume":"73","issue":"18","pages":"2633-2637"},"origin_organism":{"id":7583,"type":"Bacterium","genus":"Pseudoalteromonas","species":"piscicida S2040","taxon":{"id":129,"name":"Pseudoalteromonas","rank":"genus","taxon_db":"lpsn","external_id":"516411","ncbi_id":53246,"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":124,"name":"Alteromonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135622},{"id":128,"name":"Pseudoalteromonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":267888}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tet.2017.03.051","structure_smiles":"C1[C@@H](NC(=N1)C2=C(C(=CC=C2)O)O)CCCCNC(=O)C3=C(C(=CC=C3)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002491"},{"external_db_name":"npmrd","external_db_code":"NP0261081"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"OC(=NCCCC[C@H]1CN=C(N1)C1=C(O)C(O)=CC=C1)C1=C(O)C(O)=CC=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=SFLDBSNOISLFEG-LBPRGKRZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001286","name":"Benzenediols","chemont_id":"CHEMONTID:0001286","description":"Organic compounds containing two hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Amidines","Azacyclic compounds","Azolines","Benzene and substituted derivatives","Benzenediols","Benzenoids","Carboxamidines","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Catechols","Chemical entities","Hydrocarbon derivatives","Imidazolines","Imidolactams","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Propargyl-type 1,3-dipolar organic compounds"],"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 catechols. These are compounds containing a 1,2-benzenediol moiety.","substituents":["Catechol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Imidolactam","Monocyclic benzene moiety","2-imidazoline","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Carboximidic acid derivative","Carboximidic acid","Carboxylic acid amidine","Amidine","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003886","name":"Imidolactams","chemont_id":"CHEMONTID:0003886","description":"Cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000079","name":"Imidazolines","chemont_id":"CHEMONTID:0000079","description":"Organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001045","name":"Carboxamidines","chemont_id":"CHEMONTID:0001045","description":"Carboxylic acid derivatives containing the amidine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","benzenes (CHEBI:22712)","imidazolines (CHEBI:53095)","dipolar compound (CHEBI:51151)","carboximidic acid (CHEBI:48378)","organonitrogen compound (CHEBI:35352)","carboxamidine (CHEBI:35359)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic molecule (CHEBI:72695)","catechols (CHEBI:33566)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","amidine (CHEBI:2634)","oxygen molecular entity (CHEBI:25806)","benzenediols (CHEBI:33570)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Polyamines"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}