{"id":17571,"npaid":"NPA017571","original_name":"Pseudoalterobactin B","mol_formula":"C41H63N13O21S","mol_weight":"1106.0920","exact_mass":"1105.3982","inchikey":"FMENUGFMERBZKJ-UHFFFAOYSA-N","smiles":"C1CCNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(C(C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)CC(C(CCCCNC(=O)C2=C(C(=C(C=C2)S(=O)(=O)O)O)O)N)O)CCCN=C(N)N)C(C(=O)O)O","cluster_id":5076,"node_id":3634,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H63N13O21S/c42-18(6-1-3-12-47-33(63)17-9-10-23(76(73,74)75)30(60)29(17)59)22(55)15-25(57)50-21(14-24(43)56)36(66)54-28(32(62)40(71)72)38(68)52-19-7-2-4-11-46-26(58)16-49-37(67)27(31(61)39(69)70)53-35(65)20(51-34(19)64)8-5-13-48-41(44)45/h9-10,18-22,27-28,31-32,55,59-62H,1-8,11-16,42H2,(H2,43,56)(H,46,58)(H,47,63)(H,49,67)(H,50,57)(H,51,64)(H,52,68)(H,53,65)(H,54,66)(H,69,70)(H,71,72)(H4,44,45,48)(H,73,74,75)","m_plus_h":"1106.4055","m_plus_na":"1128.3874","origin_reference":{"doi":"10.7164/antibiotics.56.871","pmid":14700282,"authors":"KANOH, KANEO; KAMINO, KEI; LELEO, GUAN; ADACHI, KYOKO; SHIZURI, YOSHIKAZU","title":"Pseudoalterobactin A and B, New Siderophores Excreted by Marine Bacterium Pseudoalteromonas sp. KP20-4","journal":"Journal of Antibiotics","year":2003,"volume":"56","issue":"10","pages":"871-875"},"origin_organism":{"id":4762,"type":"Bacterium","genus":"Pseudoalteromonas","species":"sp. KP20-4","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":"10.7164/antibiotics.56.871","structure_smiles":"C1CCNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(C(C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)CC(C(CCCCNC(=O)C2=C(C(=C(C=C2)S(=O)(=O)O)O)O)N)O)CCCN=C(N)N)C(C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005052"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"NC(CCCCNC(=O)C1=C(O)C(O)=C(C=C1)S(O)(=O)=O)C(O)CC(=O)NC(CC(N)=O)C(=O)NC(C(O)C(O)=O)C(=O)NC1CCCCNC(=O)CNC(=O)C(NC(=O)C(CCCN=C(N)N)NC1=O)C(O)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=FMENUGFMERBZKJ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["1,2-aminoalcohols","1-hydroxy-4-unsubstituted benzenoids","1-sulfo,2-unsubstituted aromatic compounds","Alcohols and polyols","Alkanolamines","Alpha amino acid amides","Alpha amino acids and derivatives","Alpha hydroxy acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Arylsufonic acids","Arylsulfonic acids and derivatives","Asparagine and derivatives","Aspartic acid and derivatives","Azacyclic compounds","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenesulfonic acids and derivatives","Benzenesulfonyl compounds","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty amides","Gamma amino acids and derivatives","Guanidines","Hybrid peptides","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxybenzoic acid derivatives","Lactams","Lipids and lipid-like molecules","Macrolactams","Monoalkylamines","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Peptidomimetics","Phenols","Phenylpropanoids and polyketides","Primary amines","Primary carboxylic acid amides","Propargyl-type 1,3-dipolar organic compounds","Salicylamides","Salicylic acid and derivatives","Secondary alcohols","Secondary carboxylic acid amides","Sulfonyls","Sulfosalicylic acids and derivatives","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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.","substituents":["Hybrid peptide","Asparagine or derivatives","Aspartic acid or derivatives","Sulfosalicylic acid or derivatives","N-acyl-alpha amino acid or derivatives","Macrolactam","Gamma amino acid or derivatives","Alpha-amino acid amide","Benzenesulfonate","Salicylic acid or derivatives","Salicylamide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Benzenesulfonyl group","Arylsulfonic acid or derivatives","Benzamide","Benzoic acid or derivatives","1-sulfo,2-unsubstituted aromatic compound","Catechol","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","Phenol","Hydroxy acid","Alpha-hydroxy acid","Fatty amide","Monosaccharide","N-acyl-amine","Dicarboxylic acid or derivatives","Fatty acyl","Monocyclic benzene moiety","Benzenoid","Vinylogous acid","Sulfonyl","Organic sulfonic acid or derivatives","Organosulfonic acid or derivatives","Organosulfonic acid","Carboxamide group","Amino acid","Guanidine","Amino acid or derivatives","1,2-aminoalcohol","Primary carboxylic acid amide","Lactam","Secondary alcohol","Secondary carboxylic acid amide","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Carboxylic acid derivative","Carboxylic acid","Primary amine","Organic oxide","Organopnictogen compound","Organic oxygen compound","Alcohol","Organic nitrogen compound","Carbonyl group","Organosulfur compound","Hydrocarbon derivative","Amine","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004317","name":"Aspartic acid and derivatives","chemont_id":"CHEMONTID:0004317","description":"Compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004312","name":"Asparagine and derivatives","chemont_id":"CHEMONTID:0004312","description":"Compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002559","name":"Sulfosalicylic acids and derivatives","chemont_id":"CHEMONTID:0002559","description":"Salicylic acids (or derivatives thereof) with a sulfate group attached to the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001880","name":"Gamma amino acids and derivatives","chemont_id":"CHEMONTID:0001880","description":"Amino acids having a (-NH2) group attached to the gamma carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002515","name":"Salicylamides","chemont_id":"CHEMONTID:0002515","description":"Carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003075","name":"1-sulfo,2-unsubstituted aromatic compounds","chemont_id":"CHEMONTID:0003075","description":"An arylsulfonic acid carrying the sulfonic acid group at the 1-position, and no substitute at the 2-position of the aromatic ring."},{"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 compounds","chemont_id":"CHEMONTID:0004233","description":"Aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group."},{"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/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/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/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/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. Monosaccharides have the general formula CnH2nOn."},{"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/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/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/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"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/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/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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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/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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aspartic acid derivative (CHEBI:22661)","asparagine derivative (CHEBI:22654)","carbonyl compound (CHEBI:36586)","benzenesulfonic acids (CHEBI:73942)","azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","amino acid amide (CHEBI:22475)","sulfonic acid derivative (CHEBI:33552)","organosulfur compound (CHEBI:33261)","salicylamides (CHEBI:53443)","arenesulfonic acid (CHEBI:33555)","benzamides (CHEBI:22702)","benzenes (CHEBI:22712)","catechols (CHEBI:33566)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","fatty amide (CHEBI:29348)","monosaccharide (CHEBI:35381)","hydroxy monocarboxylic acid (CHEBI:35868)","sulfone (CHEBI:35850)","enone (CHEBI:51689)","enol (CHEBI:33823)","organosulfonic acid (CHEBI:33551)","amino alcohol (CHEBI:22478)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","lactam (CHEBI:24995)","guanidines (CHEBI:24436)","organonitrogen heterocyclic compound (CHEBI:38101)","dipolar compound (CHEBI:51151)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","hydroxy carboxylic acid (CHEBI:24669)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","primary amine (CHEBI:32877)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}