{"id":32835,"npaid":"NPA032835","original_name":"Staphylopine","mol_formula":"C13H20N4O6","mol_weight":"328.3250","exact_mass":"328.1383","inchikey":"WLNNYKMTYVPSDL-VYDKEIKOSA-N","smiles":"CC(N[C@@H](CCN[C@H](CC1=CN=C[NH]1)C(=O)O)C(=O)O)C(=O)O","cluster_id":5313,"node_id":3786,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7?,9-,10+/m0/s1","m_plus_h":"329.1456","m_plus_na":"351.1275","origin_reference":{"doi":"10.1126/science.aaf1018","pmid":27230378,"authors":"Ghssein, Ghassan; Brutesco, Catherine; Ouerdane, Laurent; Fojcik, Clémentine; Izaute, Amélie; Wang, Shuanglong; Hajjar, Christine; Lobinski, Ryszard; Lemaire, David; Richaud, Pierre; Voulhoux, Romé; Espaillat, Akbar; Cava, Felipe; Pignol, David; Borezée-Durant, Elise; Arnoux, Pascal","title":"Biosynthesis of a broad-spectrum nicotianamine-like metallophore in Staphylococcus aureus","journal":"Science","year":2016,"volume":"352","issue":"6289","pages":"1105-1109"},"origin_organism":{"id":711,"type":"Bacterium","genus":"Staphylococcus","species":"aureus","taxon":{"id":392,"name":"Staphylococcus","rank":"genus","taxon_db":"lpsn","external_id":"516664","ncbi_id":1279,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":391,"name":"Staphylococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":90964}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1126/science.aaf1018","structure_smiles":"CC(N[C@@H](CCN[C@H](CC1=CN=C[NH]1)C(=O)O)C(=O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002487"}],"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":"CC(N[C@@H](CCN[C@H](CC1=CN=CN1)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=WLNNYKMTYVPSDL-VYDKEIKOSA-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":["Alanine and derivatives","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Aralkylamines","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","D-alpha-amino acids","Dialkylamines","Fatty Acyls","Fatty acids and conjugates","Heteroaromatic compounds","Histidine and derivatives","Hydrocarbon derivatives","Imidazoles","Imidazolyl carboxylic acids and derivatives","L-alpha-amino acids","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Secondary amines","Substituted imidazoles","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 histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.","substituents":["Histidine or derivatives","Alanine or derivatives","L-alpha-amino acid","D-alpha-amino acid","Alpha-amino acid","Tricarboxylic acid or derivatives","Imidazolyl carboxylic acid derivative","Aralkylamine","Amino fatty acid","Fatty acyl","Heteroaromatic compound","Imidazole","Azole","Amino acid","Azacycle","Organoheterocyclic compound","Secondary amine","Secondary aliphatic amine","Carboxylic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004311","name":"Histidine and derivatives","chemont_id":"CHEMONTID:0004311","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine 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/C0004146","name":"L-alpha-amino acids","chemont_id":"CHEMONTID:0004146","description":"Alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004145","name":"D-alpha-amino acids","chemont_id":"CHEMONTID:0004145","description":"Alpha amino acids which have the D-configuration of the alpha-carbon 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/C0001227","name":"Imidazolyl carboxylic acids and derivatives","chemont_id":"CHEMONTID:0001227","description":"Organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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."},{"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":["alanine derivative (CHEBI:22278)","L-alpha-amino acid (CHEBI:15705)","D-alpha-amino acid (CHEBI:16733)","carbonyl compound (CHEBI:36586)","imidazolyl carboxylic acid (CHEBI:38307)","aralkylamine (CHEBI:18000)","amino fatty acid (CHEBI:59650)","organic aromatic compound (CHEBI:33659)","amino acid (CHEBI:33709)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","histidine derivative (CHEBI:24599)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","alpha-amino acid (CHEBI:33704)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","imidazoles (CHEBI:24780)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Amino fatty acids (FA0110)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]}}