{"id":19471,"npaid":"NPA019471","original_name":"Divanchrobactin","mol_formula":"C32H44N10O13","mol_weight":"776.7610","exact_mass":"776.3089","inchikey":"YEDLPYZUUMOKKH-ZRNYENFQSA-N","smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H44N10O13/c33-31(34)37-11-3-7-17(39-25(48)15-5-1-9-21(44)23(15)46)27(50)41-19(13-43)30(54)55-14-20(29(52)53)42-28(51)18(8-4-12-38-32(35)36)40-26(49)16-6-2-10-22(45)24(16)47/h1-2,5-6,9-10,17-20,43-47H,3-4,7-8,11-14H2,(H,39,48)(H,40,49)(H,41,50)(H,42,51)(H,52,53)(H4,33,34,37)(H4,35,36,38)/t17-,18-,19+,20+/m1/s1","m_plus_h":"777.3162","m_plus_na":"799.2981","origin_reference":{"doi":"10.1021/np900750g","pmid":20521785,"authors":"Sandy, Moriah; Han, Andrew; Blunt, John; Munro, Murray; Haygood, Margo; Butler, Alison","title":"Vanchrobactin and anguibactin siderophores produced by Vibrio sp. DS40M4","journal":"Journal of Natural Products","year":2010,"volume":"73","issue":"6","pages":"1038-1043"},"origin_organism":{"id":5437,"type":"Bacterium","genus":"Vibrio","species":"sp. DS40M4","taxon":{"id":138,"name":"Vibrio","rank":"genus","taxon_db":"lpsn","external_id":"517157","ncbi_id":662,"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":134,"name":"Vibrionales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135623},{"id":135,"name":"Vibrionaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":641}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np900750g","structure_smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002415"},{"external_db_name":"npmrd","external_db_code":"NP0009259"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"NC(N)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=C(O)C(O)=CC=C1)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=YEDLPYZUUMOKKH-ZRNYENFQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Dicarboxylic acids and derivatives","Dipeptides","Fatty Acyls","Fatty amides","Guanidines","Hippuric acids and derivatives","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxybenzoic acid derivatives","Lipids and lipid-like molecules","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","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","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Salicylamides","Salicylic acid and derivatives","Secondary carboxylic acid amides","Serine 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.","substituents":["Alpha-dipeptide","Hippuric acid or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid ester","N-acyl-alpha amino acid or derivatives","N-acyl-l-alpha-amino acid","Alpha-amino acid amide","Serine or derivatives","N-substituted-alpha-amino acid","Salicylamide","Salicylic acid or derivatives","Alpha-amino acid or derivatives","Benzamide","Benzoic acid or derivatives","Catechol","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Beta-hydroxy acid","Phenol","Fatty amide","Fatty acyl","Monocyclic benzene moiety","Benzenoid","Hydroxy acid","Dicarboxylic acid or derivatives","N-acyl-amine","Vinylogous acid","Secondary carboxylic acid amide","Carboxylic acid ester","Carboxamide group","Guanidine","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Carboxylic acid","Primary alcohol","Organic oxygen compound","Organic nitrogen compound","Alcohol","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Organonitrogen compound","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"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/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000179","name":"Hippuric acids and derivatives","chemont_id":"CHEMONTID:0000179","description":"Compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004316","name":"Serine and derivatives","chemont_id":"CHEMONTID:0004316","description":"Compounds containing serine or a derivative thereof resulting from reaction of serine 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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"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/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/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/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/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/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/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/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/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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","N-acyl-L-alpha-amino acid (CHEBI:48927)","N-acylglycine (CHEBI:16180)","serine derivative (CHEBI:26649)","amino acid amide (CHEBI:22475)","salicylamides (CHEBI:53443)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","3-hydroxy carboxylic acid (CHEBI:61355)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","guanidines (CHEBI:24436)","organonitrogen compound (CHEBI:35352)","carboxylic acid (CHEBI:33575)","dipolar compound (CHEBI:51151)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","N-acyl-amino acid (CHEBI:51569)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","benzamides (CHEBI:22702)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","hydroxy carboxylic acid (CHEBI:24669)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}