{"id":15870,"npaid":"NPA015870","original_name":"Bacilysin","mol_formula":"C12H18N2O5","mol_weight":"270.2850","exact_mass":"270.1216","inchikey":"XFOUAXMJRHNTOP-NWQNCHOTSA-N","smiles":"C[C@@H](N)C(=O)N[C@@H](C[C@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O","cluster_id":5488,"node_id":3901,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7+,9-,10+/m1/s1","m_plus_h":"271.1289","m_plus_na":"293.1108","origin_reference":{"doi":"10.1042/bj1180563","pmid":4991476,"authors":"Walker, JE; Abraham, EP","title":"The structure of bacilysin and other products of Bacillus subtillis","journal":"Biochemical Journal","year":1970,"volume":"118","issue":"4","pages":"563-570"},"origin_organism":{"id":5045,"type":"Bacterium","genus":"Bacillus","species":"subtillis","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"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":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1071/ch9931443","structure_smiles":"C[C@@H](N)C(=O)N[C@@H](C[C@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1042/bj1180563","structure_smiles":"CC(C(=O)NC(C[C@H]1CCC(=O)[C@H]2[C@@H]1O2)C(=O)O)N","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1071/ch9931443","structure_smiles":"C[C@@H](N)C(=O)N[C@@H](C[C@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000888"},{"external_db_name":"npmrd","external_db_code":"NP0021507"}],"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(=O)NC(C[C@H]1CCC(=O)[C@@H]2O[C@H]12)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=XFOUAXMJRHNTOP-PCPUDTNWSA-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 acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbocyclic fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dipeptides","Epoxides","Ethers","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","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","Oxepanes","Peptides","Primary amines","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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.","substituents":["Alpha-dipeptide","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alanine or derivatives","Alpha-amino acid or derivatives","Carbocyclic fatty acid","Oxepane","Fatty acyl","Amino acid or derivatives","Amino acid","Carboxamide group","Ketone","Secondary carboxylic acid amide","Oxacycle","Carboxylic acid","Dialkyl ether","Oxirane","Ether","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Amine","Organic oxygen compound","Organic nitrogen compound","Organic oxide","Hydrocarbon derivative","Primary aliphatic amine","Carbonyl group","Primary amine","Organooxygen compound","Organonitrogen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"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/C0000495","name":"Carbocyclic fatty acids","chemont_id":"CHEMONTID:0000495","description":"Fatty acids containing a carbocyclic ring ."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six 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/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/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/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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","carbocyclic fatty acid (CHEBI:35744)","oxacycle (CHEBI:38104)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","ketone (CHEBI:17087)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Carbocyclic fatty acids (FA0114)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}