{"id":6880,"npaid":"NPA006880","original_name":"Vulnibactin","mol_formula":"C35H39N5O9","mol_weight":"673.7230","exact_mass":"673.2748","inchikey":"CYQRDZPBFHTFJZ-UHFFFAOYSA-N","smiles":"CC1C(N=C(O1)C2=CC=CC=C2O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)C4C(OC(=N4)C5=CC=CC=C5O)C","cluster_id":3140,"node_id":2393,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H39N5O9/c1-20-28(38-33(48-20)22-10-3-5-13-25(22)41)32(46)37-17-9-19-40(18-8-16-36-31(45)24-12-7-15-27(43)30(24)44)35(47)29-21(2)49-34(39-29)23-11-4-6-14-26(23)42/h3-7,10-15,20-21,28-29,41-44H,8-9,16-19H2,1-2H3,(H,36,45)(H,37,46)","m_plus_h":"674.2821","m_plus_na":"696.2640","origin_reference":{"doi":"10.1007/bf00140480","pmid":8148612,"authors":"Okujo, N; Saito, M; Yamamot,o S; Yoshida, T; Miyoshi, S; Shinoda, S","title":"InvoStructure of vulnibactin, a new polyamine-containing siderophore from Vibrio vulnificus","journal":"BioMetals","year":1994,"volume":"7","issue":"2","pages":"109-116"},"origin_organism":{"id":3156,"type":"Bacterium","genus":"Vibrio","species":"vulnificus","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":"10.1007/bf00140480","structure_smiles":"CC1C(N=C(O1)C2=CC=CC=C2O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)C4C(OC(=N4)C5=CC=CC=C5O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000460"},{"external_db_name":"npmrd","external_db_code":"NP0022748"}],"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":"CC1OC(=NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)C1N=C(OC1C)c1ccccc1O)c1ccccc1O","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=CYQRDZPBFHTFJZ-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","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolines","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Catechols","Chemical entities","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazolines","Phenols","Propargyl-type 1,3-dipolar organic compounds","Salicylamides","Salicylic acid and derivatives","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Vinylogous acids"],"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 salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.","substituents":["Alpha-amino acid or derivatives","Salicylamide","Benzamide","Benzoyl","Catechol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Oxazoline","Tertiary carboxylic acid amide","Vinylogous acid","Secondary carboxylic acid amide","Carboxamide group","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Azacycle","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Hydrocarbon derivative","Organonitrogen compound","Organic oxide","Organooxygen compound","Organic nitrogen compound","Carbonyl group","Organopnictogen compound","Organic oxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), 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/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/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/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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000084","name":"Oxazolines","chemont_id":"CHEMONTID:0000084","description":"Organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds."},{"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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzamides (CHEBI:22702)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","oxazole (CHEBI:35790)","oxacycle (CHEBI:38104)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","salicylamides (CHEBI:53443)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzenediols (CHEBI:33570)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","hydroxybenzoic acid (CHEBI:24676)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Polyamines"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}