{"id":32594,"npaid":"NPA032594","original_name":"Baumannoferrin A","mol_formula":"C27H42N4O12","mol_weight":"614.6490","exact_mass":"614.2799","inchikey":"QFHOHBPBTWTDHL-CSKARUKUSA-N","smiles":"CCCCCCC/C=C/C(=O)N(O)CCCNC(=O)C(CC(=O)NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)C(=O)O","cluster_id":1237,"node_id":1048,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H42N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h8,10,18-19,42-43H,2-7,9,11-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)/b10-8+","m_plus_h":"615.2872","m_plus_na":"637.2691","origin_reference":{"doi":"10.1002/cbic.201500147","pmid":26235845,"authors":"Penwell, William F; DeGrace, Nancy; Tentarelli, Sharon; Gauthier, Lise; Gilbert, Catherine M; Arivett, Brock A; Miller, Alita A; Durand-Reville, Thomas F; Joubran, Camil; Actis, Luis A","title":"Discovery and Characterization of New Hydroxamate Siderophores, Baumannoferrin A and B, produced by Acinetobacter baumannii.","journal":"ChemBioChem","year":2015,"volume":"16","issue":"13","pages":"1896-1904"},"origin_organism":{"id":1376,"type":"Bacterium","genus":"Acinetobacter","species":"baumannii","taxon":{"id":82,"name":"Acinetobacter","rank":"genus","taxon_db":"lpsn","external_id":"515021","ncbi_id":469,"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":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":81,"name":"Moraxellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":468}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbic.201500147","structure_smiles":"CCCCCCC/C=C/C(=O)N(O)CCCNC(=O)C(CC(=O)NCCC(C(=O)O)N1C(=O)CCC1(O)C(=O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002471"}],"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":"CCCCCCC\\C=C\\C(=O)N(O)CCCNC(=O)C(CC(=O)NCCC(N1C(=O)CCC1(O)C(O)=O)C(O)=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=QFHOHBPBTWTDHL-CSKARUKUSA-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":["1,3-dicarbonyl compounds","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 acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-alkylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxoprolines","Pyrrolidine carboxylic acids","Pyrrolidine carboxylic acids and derivatives","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Tertiary carboxylic acid amides","Tricarboxylic acids and derivatives"],"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 n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.","substituents":["N-acyl-alpha-amino acid","Tricarboxylic acid or derivatives","Pyrrolidine carboxylic acid or derivatives","Pyrrolidine carboxylic acid","Oxoproline","Fatty acyl","N-alkylpyrrolidine","1,3-dicarbonyl compound","2-pyrrolidone","Pyrrolidone","N-acyl-amine","Fatty amide","Tertiary carboxylic acid amide","Pyrrolidine","Lactam","Carboxamide group","Azacycle","Organoheterocyclic compound","Carboxylic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"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/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."}],"alternative_parents":[{"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/C0002416","name":"Pyrrolidine carboxylic acids","chemont_id":"CHEMONTID:0002416","description":"Compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002089","name":"Oxoprolines","chemont_id":"CHEMONTID:0002089","description":"Compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group."},{"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/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/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/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/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/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."},{"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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple amide alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Peptide alkaloids"]}}