{"id":13225,"npaid":"NPA013225","original_name":"N-(3-oxodecanoyl)-L-homoserine lactone","mol_formula":"C14H23NO4","mol_weight":"269.3410","exact_mass":"269.1627","inchikey":"KYGIKEQVUKTKRR-LBPRGKRZSA-N","smiles":"CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O","cluster_id":1041,"node_id":509,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-11(16)10-13(17)15-12-8-9-19-14(12)18/h12H,2-10H2,1H3,(H,15,17)/t12-/m0/s1","m_plus_h":"270.1700","m_plus_na":"292.1519","origin_reference":{"doi":"10.1128/jb.176.24.7558-7565.1994","pmid":8002580,"authors":"Kuo, A; Blough, N V; Dunlap, P V","title":"Multiple N-Acyl-L-Homoserine Lactone Autoinducers of Luminescence in the Marine Symbiotic Bacterium Vibrio fischeri","journal":"Journal of Bacteriology","year":1994,"volume":"176","issue":"24","pages":"7558-7565"},"origin_organism":{"id":3890,"type":"Bacterium","genus":"Vibrio","species":"fischeri","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":"10.1128/jb.176.24.7558-7565.1994","structure_smiles":"CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738257%Massbank:RP021003 3-oxo-C10-homoserine lactone|N-(3-Oxodecanoyl)-DL-homoserine lactone|3-oxo-N-(2-oxooxolan-3-yl)decanamide%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738065%Massbank:RP021002 3-oxo-C10-homoserine lactone|N-(3-Oxodecanoyl)-DL-homoserine lactone|3-oxo-N-(2-oxooxolan-3-yl)decanamide%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738116%Massbank:RP021013 3-oxo-C10-homoserine lactone|N-(3-Oxodecanoyl)-DL-homoserine lactone|3-oxo-N-(2-oxooxolan-3-yl)decanamide%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738842%Massbank:RP021012 3-oxo-C10-homoserine lactone|N-(3-Oxodecanoyl)-DL-homoserine lactone|3-oxo-N-(2-oxooxolan-3-yl)decanamide%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738714%Massbank:RP021001 3-oxo-C10-homoserine lactone|N-(3-Oxodecanoyl)-DL-homoserine lactone|3-oxo-N-(2-oxooxolan-3-yl)decanamide%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738786%Massbank:RP021011 3-oxo-C10-homoserine lactone|N-(3-Oxodecanoyl)-DL-homoserine lactone|3-oxo-N-(2-oxooxolan-3-yl)decanamide%3"},{"external_db_name":"npmrd","external_db_code":"NP0022622"}],"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":"CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=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=KYGIKEQVUKTKRR-LBPRGKRZSA-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","Acyl homoserine lactones","Acyl-L-homoserine lactones","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","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","Oxolanes","Secondary carboxylic acid amides"],"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 and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.","substituents":["Alpha-amino acid ester","N-acyl-alpha amino acid or derivatives","Acyl-homoserine lactone","Acyl-l-homoserine lactone","Fatty amide","Fatty acyl","Gamma butyrolactone","1,3-dicarbonyl compound","N-acyl-amine","Oxolane","Carboxamide group","Carboxylic acid ester","Secondary carboxylic acid amide","Ketone","Lactone","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003450","name":"Acyl-L-homoserine lactones","chemont_id":"CHEMONTID:0003450","description":"L-isomers of N-acyl-homoserine-lactones."},{"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/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"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/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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":["alpha-amino acid ester (CHEBI:46874)","N-acyl-L-homoserine lactone (CHEBI:55474)","fatty amide (CHEBI:29348)","gamma-lactone (CHEBI:37581)","carbonyl compound (CHEBI:36586)","oxolanes (CHEBI:26912)","carboxamide (CHEBI:37622)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","butan-4-olide (CHEBI:22950)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl homoserine lactones (FA0803)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Fatty acyl homoserine lactones"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}