{"id":13125,"npaid":"NPA013125","original_name":"Cyclo-(D-Pipecolinyl-L-isoleucine)","mol_formula":"C12H20N2O2","mol_weight":"224.3040","exact_mass":"224.1525","inchikey":"NUAAKGTVBAGZNF-AEJSXWLSSA-N","smiles":"CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N1","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H20N2O2/c1-3-8(2)10-12(16)14-7-5-4-6-9(14)11(15)13-10/h8-10H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m0/s1","m_plus_h":"225.1598","m_plus_na":"247.1417","origin_reference":{"doi":"10.1007/s10126-004-5098-2","pmid":15988629,"authors":"Mitova, Maya; Tutino, Maria Luisa; Infusini, Giuseppe; Marino, Gennaro; Rosa, Salvatore De","title":"Exocellular Peptides from Antarctic Psychrophile Pseudoalteromonas Haloplanktis","journal":"Marine Biotechnology","year":2005,"volume":"7","issue":"5","pages":"523-531"},"origin_organism":{"id":807,"type":"Bacterium","genus":"Pseudoalteromonas","species":"haloplanktis","taxon":{"id":129,"name":"Pseudoalteromonas","rank":"genus","taxon_db":"lpsn","external_id":"516411","ncbi_id":53246,"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":124,"name":"Alteromonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135622},{"id":128,"name":"Pseudoalteromonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":267888}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/s10126-004-5098-2","structure_smiles":"CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005930"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002377","name":"Piperazinopiperidines","chemont_id":"CHEMONTID:0002377","description":"Organic aromatic compounds containing a piperazine ring fused to a piperidine."},"smiles":"CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCCN2C1=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=NUAAKGTVBAGZNF-AEJSXWLSSA-N","subclass":null,"ancestors":["2,5-dioxopiperazines","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 and derivatives","Chemical entities","Diazinanes","Dioxopiperazines","Hydrocarbon derivatives","Lactams","N-alkylpiperazines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Piperazines","Piperazinopiperidines","Piperidines","Secondary carboxylic acid amides","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as piperazinopiperidines. These are organic aromatic compounds containing a piperazine ring fused to a piperidine.","substituents":["Alpha-amino acid or derivatives","Piperazino-1,2-a-piperidine","Dioxopiperazine","2,5-dioxopiperazine","N-alkylpiperazine","1,4-diazinane","Piperidine","Piperazine","Tertiary carboxylic acid amide","Carboxamide group","Lactam","Secondary carboxylic acid amide","Carboxylic acid derivative","Azacycle","Organonitrogen compound","Organic nitrogen compound","Organic oxide","Organopnictogen compound","Hydrocarbon derivative","Carbonyl group","Organooxygen compound","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002377","name":"Piperazinopiperidines","chemont_id":"CHEMONTID:0002377","description":"Organic aromatic compounds containing a piperazine ring fused to a piperidine."},"intermediate_nodes":[],"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/C0003684","name":"2,5-dioxopiperazines","chemont_id":"CHEMONTID:0003684","description":"Organic heterocyclic compounds that contain a piperazine with the oxo groups at the 2- and 5-positions. Piperazine is a six-membered heterocyclic compound consisting of two nitrogen atoms and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003357","name":"N-alkylpiperazines","chemont_id":"CHEMONTID:0003357","description":"Organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"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/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/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/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."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","piperazinone (CHEBI:46846)","N-alkylpiperazine (CHEBI:46845)","piperidines (CHEBI:26151)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic heterobicyclic compound (CHEBI:27171)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}