{"id":788,"npaid":"NPA000788","original_name":"Vicibactin","mol_formula":"C33H54N6O15","mol_weight":"774.8220","exact_mass":"774.3647","inchikey":"NEZSNYPOAQRZDV-ZXXBMJRBSA-N","smiles":"C[C@@H]1CC(=O)N(CCC[C@H](C(=O)O[C@@H](CC(=O)N(CCC[C@H](C(=O)O[C@@H](CC(=O)N(CCC[C@H](C(=O)O1)NC(=O)C)O)C)NC(=O)C)O)C)NC(=O)C)O","cluster_id":561,"node_id":500,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H54N6O15/c1-19-16-28(43)37(49)13-8-11-26(35-23(5)41)32(47)53-21(3)18-30(45)39(51)15-9-12-27(36-24(6)42)33(48)54-20(2)17-29(44)38(50)14-7-10-25(31(46)52-19)34-22(4)40/h19-21,25-27,49-51H,7-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)/t19-,20-,21-,25-,26-,27-/m1/s1","m_plus_h":"775.3720","m_plus_na":"797.3539","origin_reference":{"doi":"10.1099/00221287-144-3-781","pmid":null,"authors":"Dilworth, M. J.; Carson, K. C.; Giles, R. G. F.; Byrne, L. T.; Glenn, A. R.","title":"Rhizobium leguminosarum bv. viciae produces a novel cyclic trihydroxamate siderophore, vicibactin","journal":"Microbiology","year":1998,"volume":"144","issue":"3","pages":"781-791"},"origin_organism":{"id":634,"type":"Bacterium","genus":"Rhizobium","species":"leguminosarum biovar viciae","taxon":{"id":15,"name":"Rhizobium","rank":"genus","taxon_db":"lpsn","external_id":"517106","ncbi_id":379,"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":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":12,"name":"Rhizobiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":13,"name":"Rhizobiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":82115}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1099/00221287-144-3-781","structure_smiles":"C[C@@H]1CC(=O)N(CCC[C@H](C(=O)O[C@@H](CC(=O)N(CCC[C@H](C(=O)O[C@@H](CC(=O)N(CCC[C@H](C(=O)O1)NC(=O)C)O)C)NC(=O)C)O)C)NC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000457"},{"external_db_name":"npmrd","external_db_code":"NP0288384"}],"classyfire":{"class":{"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."},"smiles":"C[C@@H]1CC(=O)N(O)CCC[C@@H](NC(C)=O)C(=O)O[C@H](C)CC(=O)N(O)CCC[C@@H](NC(C)=O)C(=O)O[C@H](C)CC(=O)N(O)CCC[C@@H](NC(C)=O)C(=O)O1","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=NEZSNYPOAQRZDV-ZXXBMJRBSA-N","subclass":null,"ancestors":["Acetamides","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Hydroxamic acids","Lactones","Macrolactams","Macrolides and analogues","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Polyols","Primary carboxylic acid amides","Secondary carboxylic acid amides","Tricarboxylic acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolactams. These are 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.","substituents":["Alpha-amino acid ester","Macrolactam","Macrolide","N-acyl-alpha amino acid or derivatives","Alpha-amino acid or derivatives","Tricarboxylic acid or derivatives","Acetamide","Carboxamide group","Carboxylic acid ester","Hydroxamic acid","Lactone","Secondary carboxylic acid amide","Oxacycle","Carboxylic acid derivative","Polyol","Azacycle","Organoheterocyclic compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Organooxygen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},{"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/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl 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/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/C0000376","name":"Hydroxamic acids","chemont_id":"CHEMONTID:0000376","description":"Compounds containing a hydroxamic acid functional group in which a hydroxylamine is inserted into a carboxylic acid. Its general structure is R-CO-NH-OH, with an R as an organic residue."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","macrolide (CHEBI:25106)","N-acyl-amino acid (CHEBI:51569)","carbonyl compound (CHEBI:36586)","acetamides (CHEBI:22160)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","hydroxamic acid (CHEBI:24650)","lactone (CHEBI:25000)","organonitrogen heterocyclic compound (CHEBI:38101)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","azamacrocycle (CHEBI:52898)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}