{"id":10109,"npaid":"NPA010109","original_name":"Petrobactin","mol_formula":"C34H50N6O11","mol_weight":"718.8050","exact_mass":"718.3538","inchikey":"GLVWQIVKGPNDGJ-UHFFFAOYSA-N","smiles":"O=C(CC(O)(CC(=O)NCCCCNCCCNC(=O)C1=C(O)C(O)=CC=C1)C(=O)O)NCCCCNCCCNC(=O)C1=C(O)C(O)=CC=C1","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H50N6O11/c41-25-11-5-9-23(29(25)45)31(47)39-19-7-15-35-13-1-3-17-37-27(43)21-34(51,33(49)50)22-28(44)38-18-4-2-14-36-16-8-20-40-32(48)24-10-6-12-26(42)30(24)46/h5-6,9-12,35-36,41-42,45-46,51H,1-4,7-8,13-22H2,(H,37,43)(H,38,44)(H,39,47)(H,40,48)(H,49,50)","m_plus_h":"719.3611","m_plus_na":"741.3430","origin_reference":{"doi":"10.1021/ja0119088","pmid":11792199,"authors":"Barbeau, Katherine; Zhang, Guangping; Live, David H; Butler, Alison","title":"Petrobactin, a photoreactive siderophore produced by the oil-degrading marine bacterium Marinobacter hydrocarbonoclasticus","journal":"Journal of the American Chemical Society","year":2002,"volume":"124","issue":"3","pages":"378-379"},"origin_organism":{"id":130,"type":"Bacterium","genus":"Marinobacter","species":"hydrocarbonoclasticus","taxon":{"id":127,"name":"Marinobacter","rank":"genus","taxon_db":"lpsn","external_id":"517511","ncbi_id":2742,"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":125,"name":"Alteromonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":72275}]}},"syntheses":["10.1021/jo049803l"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja0119088","structure_smiles":"O=C(CC(O)(CC(=O)NCCCCNCCCNC(=O)C1=C(O)C(O)=CC=C1)C(=O)O)NCCCCNCCCNC(=O)C1=C(O)C(O)=CC=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000942"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005716589%Petrobactin%3"},{"external_db_name":"npmrd","external_db_code":"NP0003968"}],"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(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)C1=CC(O)=C(O)C=C1)CC(=O)NCCCCNCCCNC(=O)C1=CC(O)=C(O)C=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=GKIMOVAPSAVJHZ-UHFFFAOYSA-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 hydroxy acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Dialkylamines","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Secondary amines","Secondary carboxylic acid amides","Tertiary alcohols"],"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 benzamides. 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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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["catechols (CHEBI:33566)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","hydroxy monocarboxylic acid (CHEBI:35868)","tertiary alcohol (CHEBI:26878)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","monocarboxylic acid (CHEBI:25384)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzamides (CHEBI:22702)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","benzenes (CHEBI:22712)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","benzoic acids (CHEBI:22723)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Polyamines"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}