{"id":139,"npaid":"NPA000139","original_name":"Petrobactin sulfonate","mol_formula":"C33H48N6O14S","mol_weight":"784.8420","exact_mass":"784.2949","inchikey":"KMZRMMARNMSLCX-UHFFFAOYSA-N","smiles":"C1=CC(=C(C=C1C(=O)NCCCNCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)C2=C(C(=C(C=C2)O)O)S(=O)(=O)O)(C(=O)O)O)O)O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H48N6O14S/c40-23-8-6-21(18-25(23)42)30(46)38-16-4-13-35-11-3-15-37-27(44)20-33(50,32(48)49)19-26(43)36-14-2-1-10-34-12-5-17-39-31(47)22-7-9-24(41)28(45)29(22)54(51,52)53/h6-9,18,34-35,40-42,45,50H,1-5,10-17,19-20H2,(H,36,43)(H,37,44)(H,38,46)(H,39,47)(H,48,49)(H,51,52,53)","m_plus_h":"785.3022","m_plus_na":"807.2841","origin_reference":{"doi":"10.1021/np049823i","pmid":15568785,"authors":"Hickford, Sarah J H; Küpper, Frithjof C; Zhang, Guangping; Carrano, Carl J; Blunt, John W; Butler, Alison","title":"Petrobactin sulfonate, a new siderophore produced by the marine bacterium Marinobacter hydrocarbonoclasticus","journal":"Journal of Natural Products","year":2004,"volume":"67","issue":"11","pages":"1897-1899"},"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np049823i","structure_smiles":"C1=CC(=C(C=C1C(=O)NCCCNCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)C2=C(C(=C(C=C2)O)O)S(=O)(=O)O)(C(=O)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005597"}],"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)c1ccc(O)c(O)c1S(O)(=O)=O)CC(=O)NCCCNCCCNC(=O)c1ccc(O)c(O)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=KMZRMMARNMSLCX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000032","name":"Benzenesulfonic acids and derivatives","chemont_id":"CHEMONTID:0000032","description":"Organic compounds containing a sulfonic acid or a derivative thereof that is linked 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","Arylsulfonic acids and derivatives","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenesulfonic acids and derivatives","Benzenesulfonyl compounds","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","Organic sulfonic acids and derivatives","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Phenols","Secondary amines","Secondary carboxylic acid amides","Sulfonyls","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 benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.","substituents":["Benzenesulfonate","Arylsulfonic acid or derivatives","Benzamide","Benzoic acid or derivatives","Benzenesulfonyl group","Benzoyl","Catechol","Phenol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","N-acyl-amine","Alpha-hydroxy acid","Hydroxy acid","Fatty amide","Fatty acyl","Organosulfonic acid or derivatives","Organosulfonic acid","Sulfonyl","Tertiary alcohol","Organic sulfonic acid or derivatives","Amino acid or derivatives","Amino acid","Carboxamide group","Secondary carboxylic acid amide","Secondary amine","Monocarboxylic acid or derivatives","Secondary aliphatic amine","Carboxylic acid derivative","Carboxylic acid","Organooxygen compound","Hydrocarbon derivative","Amine","Carbonyl group","Organic nitrogen compound","Organic oxide","Organopnictogen compound","Organic oxygen compound","Alcohol","Organosulfur compound","Organonitrogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000032","name":"Benzenesulfonic acids and derivatives","chemont_id":"CHEMONTID:0000032","description":"Organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002237","name":"Arylsulfonic acids and derivatives","chemont_id":"CHEMONTID:0002237","description":"Organic compounds containing an aryl group attached to the sulfonic acid group (or a derivative thereof)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000178","name":"Benzamides","chemont_id":"CHEMONTID:0000178","description":"Organic compounds containing a carboxamido substituent attached to a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004233","name":"Benzenesulfonyl 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2-position."},{"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/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001157","name":"Sulfonyls","chemont_id":"CHEMONTID:0001157","description":"Compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001179","name":"Organosulfonic acids","chemont_id":"CHEMONTID:0001179","description":"Compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom)."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["arenesulfonic acid (CHEBI:33555)","benzamides (CHEBI:22702)","benzenes (CHEBI:22712)","organosulfur compound (CHEBI:33261)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","hydroxy monocarboxylic acid (CHEBI:35868)","sulfone (CHEBI:35850)","tertiary alcohol (CHEBI:26878)","organosulfonic acid (CHEBI:33551)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","sulfonic acid derivative (CHEBI:33552)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","lipid (CHEBI:18059)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"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"]}}