{"id":21369,"npaid":"NPA021369","original_name":"Ahpatinin E","mol_formula":"C38H63N5O9","mol_weight":"733.9480","exact_mass":"733.4626","inchikey":"UIRDINUYOQOXPX-UHFFFAOYSA-N","smiles":"CC(C)CC(C(CC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)OC)O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C","cluster_id":428,"node_id":386,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H63N5O9/c1-21(2)16-27(41-37(50)35(24(7)8)43-38(51)34(23(5)6)42-31(46)17-22(3)4)29(44)19-32(47)39-25(9)36(49)40-28(30(45)20-33(48)52-10)18-26-14-12-11-13-15-26/h11-15,21-25,27-30,34-35,44-45H,16-20H2,1-10H3,(H,39,47)(H,40,49)(H,41,50)(H,42,46)(H,43,51)","m_plus_h":"734.4699","m_plus_na":"756.4518","origin_reference":{"doi":"10.7164/antibiotics.39.1079","pmid":3093433,"authors":"Omura S; Imamura N; Kawakita K; Mori Y; Yamazaki Y; Masuma R; Takahashi Y; Tanaka H; Huang LY; Woodruff HB","title":"AHPATININS, NEW ACID PROTEASE INHIBITORS CONTAINING 4-AMINO-3-HYDROXY-5-PHENYLPENTANOIC ACID","journal":"Journal of Antibiotics","year":1986,"volume":"39","issue":"8","pages":"1079-1085"},"origin_organism":{"id":6556,"type":"Bacterium","genus":"Streptomyces","species":"sp. WK-142","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":"10.7164/antibiotics.39.1079","structure_smiles":"CC(C)CC(C(CC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)OC)O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019462"}],"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":"COC(=O)CC(O)C(CC1=CC=CC=C1)N=C(O)C(C)N=C(O)CC(O)C(CC(C)C)N=C(O)C(N=C(O)C(N=C(O)CC(C)C)C(C)C)C(C)C","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=UIRDINUYOQOXPX-UHFFFAOYSA-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":["Alcohols and polyols","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Benzene and substituted derivatives","Benzenoids","Beta hydroxy acids and derivatives","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","Fatty acid methyl esters","Gamma amino acids and derivatives","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols"],"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 peptides. 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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/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/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/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/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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","amphetamines (CHEBI:35338)","fatty acid methyl ester (CHEBI:4986)","3-hydroxy carboxylic acid (CHEBI:61355)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","fatty acid ester (CHEBI:35748)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}