{"id":21399,"npaid":"NPA021399","original_name":"Muracein A","mol_formula":"C26H44N6O14","mol_weight":"664.6660","exact_mass":"664.2916","inchikey":"NZFXQRHFBLVEQA-GXOSTJLWSA-N","smiles":"C[C@@H](C(=O)N[C@@H](CCC(=O)NC(CCC[C@H](C(=O)N)N)C(=O)O)C(=O)O)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C","cluster_id":6652,"node_id":4614,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H44N6O14/c1-10(29-23(39)11(2)45-20-18(30-12(3)34)26(44)46-16(9-33)19(20)36)22(38)32-15(25(42)43)7-8-17(35)31-14(24(40)41)6-4-5-13(27)21(28)37/h10-11,13-16,18-20,26,33,36,44H,4-9,27H2,1-3H3,(H2,28,37)(H,29,39)(H,30,34)(H,31,35)(H,32,38)(H,40,41)(H,42,43)/t10-,11?,13+,14?,15-,16+,18+,19+,20+,26-/m0/s1","m_plus_h":"665.2989","m_plus_na":"687.2808","origin_reference":{"doi":"10.7164/antibiotics.37.330","pmid":6327590,"authors":"Bush K; Henry PR; Slusarchyk DS","title":"Muraceins--muramyl peptides produced by Nocardia orientalis as angiotensin-converting enzyme inhibitors. I. Taxonomy, fermentation and biological properties.","journal":"Journal of Antibiotics","year":1984,"volume":"37","issue":"4","pages":"330-335"},"origin_organism":{"id":6579,"type":"Bacterium","genus":"Nocardia","species":"orientalis SC 12,842","taxon":{"id":316,"name":"Nocardia","rank":"genus","taxon_db":"lpsn","external_id":"516182","ncbi_id":1817,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":315,"name":"Nocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":85025}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.37.330","structure_smiles":"C[C@@H](C(=O)N[C@@H](CCC(=O)NC(CCC[C@H](C(=O)N)N)C(=O)O)C(=O)O)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021836"}],"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":"C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(=O)N[C@@H](CCC(=O)NC(CCC[C@@H](N)C(N)=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=NZFXQRHFBLVEQA-GXOSTJLWSA-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":["Acetamides","Acylaminosugars","Alanine and derivatives","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Amino sugars","Aminosaccharides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Dipeptides","Ethers","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Gamma-glutamyl amino acids","Glutamine and derivatives","Hemiacetals","Heterocyclic fatty acids","Hexoses","Hydrocarbon derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Medium-chain fatty acids","Monoalkylamines","Monosaccharides","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acyl-alpha-hexosamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Peptides","Primary alcohols","Primary amines","Primary carboxylic acid amides","Saccharolipids","Secondary alcohols","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","Gamma-glutamyl alpha-amino acid","Acylaminosugar","Saccharolipid","N-acyl-alpha-hexosamine","Glutamine or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","N-acyl-l-alpha-amino acid","Hexose monosaccharide","Alpha-amino acid amide","Alanine or derivatives","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Medium-chain fatty acid","Heterocyclic fatty acid","Hydroxy fatty acid","Amino fatty acid","Dicarboxylic acid or derivatives","Fatty amide","Fatty acyl","Fatty acid","Monosaccharide","N-acyl-amine","Oxane","Acetamide","Secondary carboxylic acid amide","Amino acid","Primary carboxylic acid amide","Secondary alcohol","Amino acid or derivatives","Carboxamide group","Hemiacetal","Organoheterocyclic compound","Oxacycle","Carboxylic acid","Ether","Dialkyl ether","Organic oxide","Organic nitrogen compound","Alcohol","Carbonyl group","Hydrocarbon derivative","Organic oxygen compound","Primary aliphatic amine","Organonitrogen compound","Organooxygen compound","Amine","Primary alcohol","Primary amine","Aliphatic heteromonocyclic 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/C0003024","name":"Gamma-glutamyl amino acids","chemont_id":"CHEMONTID:0003024","description":"Dipeptides consisting of any C-terminal amino acid having a gamma-glutamyl residue attached at the N alpha-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003918","name":"Saccharolipids","chemont_id":"CHEMONTID:0003918","description":"Compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000146","name":"Acylaminosugars","chemont_id":"CHEMONTID:0000146","description":"Organic compounds containing a sugar linked to a chain through N-acyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004315","name":"Glutamine and derivatives","chemont_id":"CHEMONTID:0004315","description":"Compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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/C0002276","name":"N-acyl-alpha-hexosamines","chemont_id":"CHEMONTID:0002276","description":"Carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"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/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"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/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"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/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/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/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/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/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."},{"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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dipeptide (CHEBI:46761)","lipopolysaccharide (CHEBI:16412)","lipid (CHEBI:18059)","amino sugar (CHEBI:28963)","glutamine derivative (CHEBI:70813)","N-acyl-hexosamine (CHEBI:21656)","N-acyl-L-alpha-amino acid (CHEBI:48927)","hexose (CHEBI:18133)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","medium-chain fatty acid (CHEBI:59554)","amino fatty acid (CHEBI:59650)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","fatty amide (CHEBI:29348)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","acetamides (CHEBI:22160)","carboxamide (CHEBI:37622)","hemiacetal (CHEBI:5653)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","primary alcohol (CHEBI:15734)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organonitrogen compound (CHEBI:35352)","N-acyl-amino acid (CHEBI:51569)","monosaccharide (CHEBI:35381)","monocarboxylic acid (CHEBI:25384)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Saccharolipids (SL)","Acylaminosugars (SL01)","Fatty Acids and Conjugates (FA01)","Amino fatty acids (FA0110)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}