{"id":271,"npaid":"NPA000271","original_name":"Muraymycin B3","mol_formula":"C47H79N11O18","mol_weight":"1086.2080","exact_mass":"1085.5605","inchikey":"MWCSUZGMQHRXMO-WDXBTKRESA-N","smiles":"CCC(C)CCCCC(=O)O[C@H]([C@@H](C(=O)NCCCN[C@@H]([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)OC)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)NC(=O)N[C@@H](C(C)C)C(=O)O)C(C)C","cluster_id":228,"node_id":213,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C47H79N11O18/c1-8-23(6)12-9-10-13-27(60)74-35(22(4)5)30(55-40(65)29(24-14-18-52-45(49)53-24)57-46(70)56-28(21(2)3)42(66)67)39(64)51-17-11-16-50-31(43(68)69)36(76-44-38(72-7)32(61)25(20-48)73-44)37-33(62)34(63)41(75-37)58-19-15-26(59)54-47(58)71/h15,19,21-25,28-38,41,44,50,61-63H,8-14,16-18,20,48H2,1-7H3,(H,51,64)(H,55,65)(H,66,67)(H,68,69)(H3,49,52,53)(H,54,59,71)(H2,56,57,70)/t23?,24-,25+,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38+,41+,44-/m0/s1","m_plus_h":"1086.5678","m_plus_na":"1108.5497","origin_reference":{"doi":"10.1021/ja017748h","pmid":12197711,"authors":"McDonald, Leonard A.; Barbieri, Laurel R.; Carter, Guy T.; Lenoy, Eileen; Lotvin, Jason; Petersen, Peter J.; Siegel, Marshall M.; Singh, Guy; Williamson, R. Thomas","title":"Structures of the Muraymycins, Novel Peptidoglycan Biosynthesis Inhibitors","journal":"Journal of the American Chemical Society","year":2002,"volume":"124","issue":"35","pages":"10260-10261"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja017748h","structure_smiles":"CCC(C)CCCCC(=O)O[C@H]([C@@H](C(=O)NCCCN[C@@H]([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)OC)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)NC(=O)N[C@@H](C(C)C)C(=O)O)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004312"}],"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":"CCC(C)CCCCC(=O)O[C@@H](C(C)C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1OC)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=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=MWCSUZGMQHRXMO-WDXBTKRESA-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":["Acetals","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminosaccharides","Azacyclic compounds","Beta amino acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dialkylamines","Diazinanes","Diazines","Dipeptides","Disaccharides","Ethers","Fatty Acyls","Fatty acid esters","Fatty amides","Glycosyl compounds","Glycosyl-amino acids","Glycosylamines","Guanidines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyrimidines","Imines","L-alpha-amino acids","Lactams","Leucine and derivatives","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-carbamoyl-alpha amino acids","N-carbamoyl-alpha amino acids and derivatives","O-glycosyl compounds","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptides","Primary amines","Pyrimidines and pyrimidine derivatives","Pyrimidones","Secondary alcohols","Secondary amines","Secondary carboxylic acid amides","Tetrahydrofurans","Tricarboxylic acids and derivatives","Ureas","Valine and derivatives","Vinylogous 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. 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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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003305","name":"Aminosaccharides","chemont_id":"CHEMONTID:0003305","description":"Saccharides containing a sugar unit that bears an amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002389","name":"Diazinanes","chemont_id":"CHEMONTID:0002389","description":"Organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002202","name":"Hydropyrimidines","chemont_id":"CHEMONTID:0002202","description":"Compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.)."},{"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/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"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/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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."},{"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/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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glyco-amino acid (CHEBI:35258)","leucine derivative (CHEBI:47003)","valine derivative (CHEBI:27267)","N-carbamoyl-amino acid (CHEBI:21689)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","disaccharide (CHEBI:36233)","N-glycosyl compound (CHEBI:21731)","glycoside (CHEBI:24400)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","L-alpha-amino acid (CHEBI:15705)","carbonyl compound (CHEBI:36586)","fatty acid ester (CHEBI:35748)","pyrimidone (CHEBI:38337)","amino sugar (CHEBI:28963)","organic heterocyclic compound (CHEBI:24532)","organonitrogen heterocyclic compound (CHEBI:38101)","pyrimidines (CHEBI:39447)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","ureas (CHEBI:47857)","guanidines (CHEBI:24436)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","amino acid (CHEBI:33709)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","ether (CHEBI:25698)","secondary amino compound (CHEBI:50995)","organic oxide (CHEBI:25701)","imine (CHEBI:24783)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","alpha-amino acid (CHEBI:33704)","lipid (CHEBI:18059)","diazines (CHEBI:38313)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amide (CHEBI:32988)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}