{"id":14192,"npaid":"NPA014192","original_name":"Azolemycin C","mol_formula":"C32H41N7O8S","mol_weight":"683.7880","exact_mass":"683.2737","inchikey":"RLEKJHOJOZAHJF-VHWYSAPLSA-N","smiles":"CC[C@H](C)[C@@H](C(=O)OC)NC(=O)C1=C(OC(=N1)C2=CSC(=N2)C3=C(OC(=N3)C4=COC(=N4)[C@H](C(C)C)NC(=O)/C(=N\\OC)/C(C)C)C)C","cluster_id":1309,"node_id":1103,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H41N7O8S/c1-11-16(6)23(32(42)43-9)36-27(41)24-17(7)46-29(37-24)20-13-48-31(34-20)25-18(8)47-28(38-25)19-12-45-30(33-19)22(15(4)5)35-26(40)21(14(2)3)39-44-10/h12-16,22-23H,11H2,1-10H3,(H,35,40)(H,36,41)/b39-21-/t16-,22-,23-/m0/s1","m_plus_h":"684.2810","m_plus_na":"706.2629","origin_reference":{"doi":"10.1039/c5sc03021h","pmid":28791101,"authors":"Liu, Ning; Song, Lijiang; Liu, Minghao; Shang, Fei; Anderson, Zoe; Fox, David J; Challis, Gregory L; Huang, Ying","title":"Unique post-translational oxime formation in the biosynthesis of the azolemycin complex of novel ribosomal peptides from Streptomyces sp. FXJ1.264","journal":"Chemical Science","year":2016,"volume":"7","issue":"1","pages":"482"},"origin_organism":{"id":1470,"type":"Bacterium","genus":"Streptomyces","species":"sp. FXJ1.264","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":"10.1039/c5sc03021h","structure_smiles":"CC[C@H](C)[C@@H](C(=O)OC)NC(=O)C1=C(OC(=N1)C2=CSC(=N2)C3=C(OC(=N3)C4=COC(=N4)[C@H](C(C)C)NC(=O)/C(=N\\OC)/C(C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002584"},{"external_db_name":"npmrd","external_db_code":"NP0016854"}],"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":"[H][C@](C)(CC)[C@]([H])(N=C(O)C1=C(C)OC(=N1)C1=CSC(=N1)C1=C(C)OC(=N1)C1=COC(=N1)[C@@]([H])(N=C(O)C(=N/OC)\\C(C)C)C(C)C)C(=O)OC","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=RLEKJHOJOZAHJF-VHWYSAPLSA-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":["2,4,5-trisubstituted oxazoles","2,4-disubstituted oxazoles","2,4-disubstituted thiazoles","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acid esters","Heteroaromatic compounds","Hydrocarbon derivatives","Isoleucine and derivatives","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxazoles","Oxime ethers","Oximes","Propargyl-type 1,3-dipolar organic compounds","Thiazoles"],"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 isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.","substituents":["Isoleucine or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid ester","2,4,5-trisubstituted 1,3-oxazole","Fatty acid ester","2,4-disubstituted 1,3-thiazole","2,4-disubstituted 1,3-oxazole","Fatty acyl","Heteroaromatic compound","Methyl ester","Thiazole","Oxazole","Azole","Oxime ether","Carboxylic acid ester","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Monocarboxylic acid or derivatives","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004330","name":"Isoleucine and derivatives","chemont_id":"CHEMONTID:0004330","description":"Compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},"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/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."},{"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/C0002641","name":"2,4,5-trisubstituted oxazoles","chemont_id":"CHEMONTID:0002641","description":"Compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},{"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/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002638","name":"2,4-disubstituted oxazoles","chemont_id":"CHEMONTID:0002638","description":"Compounds containing an oxazole ring substituted at positions 2 and 4 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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/C0001010","name":"Oxime ethers","chemont_id":"CHEMONTID:0001010","description":"Compounds containing the oxime ether functional group, with the general structure R1(R2)C=NOR3 ( R3 not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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/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":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","alpha-amino acid ester (CHEBI:46874)","oxazole (CHEBI:35790)","fatty acid ester (CHEBI:35748)","thiazoles (CHEBI:48901)","carboxylic ester (CHEBI:33308)","organic aromatic compound (CHEBI:33659)","oxime O-ether (CHEBI:36816)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoleucine derivative (CHEBI:24899)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","lipid (CHEBI:18059)","nitrogen molecular entity (CHEBI:51143)","oxime (CHEBI:25750)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":[]}}