{"id":13132,"npaid":"NPA013132","original_name":"Gualamycin","mol_formula":"C21H38N2O17","mol_weight":"590.5320","exact_mass":"590.2170","inchikey":"IZZRXUHORVVNQL-LLEMLHBASA-N","smiles":"C([C@H]1[C@@H]([C@H]([C@H](N1)[C@@H]([C@@H]([C@H](C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O)O)O)O)O","cluster_id":4849,"node_id":3498,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H38N2O17/c22-7-11(29)10(28)5(2-25)37-20(7)39-17-6(3-26)38-21(16(34)15(17)33)40-18(19(35)36)14(32)13(31)8-12(30)9(27)4(1-24)23-8/h4-18,20-21,23-34H,1-3,22H2,(H,35,36)/t4-,5+,6+,7+,8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,20-,21+/m0/s1","m_plus_h":"591.2243","m_plus_na":"613.2062","origin_reference":{"doi":"10.7164/antibiotics.48.626","pmid":7649859,"authors":"Tsuchiya; Kobayashi; Harada; Kurokawa; Nakagawa; Shimada","title":"Gualamycin, a novel acaricide produced by Streptomyces sp. NK11687. I. Taxonomy, production, isolation, and preliminary characterization","journal":"Journal of Antibiotics","year":1995,"volume":"48","issue":"7","pages":"626-629"},"origin_organism":{"id":4589,"type":"Bacterium","genus":"Streptomyces","species":"sp. NK11687","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.48.626","structure_smiles":"C([C@H]1[C@@H]([C@H]([C@H](N1)[C@@H]([C@@H]([C@H](C(=O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022381"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](CO)O[C@H](O[C@H]([C@@H](O)[C@@H](O)[C@H]2N[C@@H](CO)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O","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=IZZRXUHORVVNQL-LLEMLHBASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1,2-aminoalcohols","1,3-aminoalcohols","Acetals","Alcohols and polyols","Alkanolamines","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoglycosides","Aminosaccharides","Azacyclic compounds","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Delta amino acids and derivatives","Dialkylamines","Disaccharides","Ethers","Fatty Acyls","Fatty acids and conjugates","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glycosyl compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","O-glycosyl 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","Oxanes","Primary alcohols","Primary amines","Pyrrolidines","Secondary alcohols","Secondary amines","Short-chain hydroxy acids and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.","substituents":["Aminoglycoside core","Fatty acyl glycoside of mono- or disaccharide","Fatty acyl glycoside","Delta amino acid or derivatives","O-glycosyl compound","Glycosyl compound","Disaccharide","Hydroxy fatty acid","Heterocyclic fatty acid","Short-chain hydroxy acid","Beta-hydroxy acid","Oxane","Hydroxy acid","Fatty acid","Fatty acyl","Pyrrolidine","1,3-aminoalcohol","Amino acid","Secondary alcohol","Amino acid or derivatives","1,2-aminoalcohol","Acetal","Oxacycle","Carboxylic acid derivative","Carboxylic acid","Azacycle","Secondary aliphatic amine","Organoheterocyclic compound","Secondary amine","Monocarboxylic acid or derivatives","Alcohol","Organic nitrogen compound","Carbonyl group","Amine","Organic oxide","Hydrocarbon derivative","Primary amine","Primary alcohol","Organonitrogen compound","Organopnictogen compound","Primary aliphatic amine","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000282","name":"Aminoglycosides","chemont_id":"CHEMONTID:0000282","description":"Molecules or a portion of a molecule composed of amino-modified sugars."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001879","name":"Delta amino acids and derivatives","chemont_id":"CHEMONTID:0001879","description":"Compounds containing a carboxylic acid group and an amino group at the C5 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002207","name":"O-glycosyl compounds","chemont_id":"CHEMONTID:0002207","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000266","name":"Short-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000266","description":"Hydroxy acids with an alkyl chain the contains less than 6 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/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/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/C0001852","name":"1,3-aminoalcohols","chemont_id":"CHEMONTID:0001852","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"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/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/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/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/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/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/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/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/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":["glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","disaccharide (CHEBI:36233)","hydroxy carboxylic acid (CHEBI:24669)","3-hydroxy carboxylic acid (CHEBI:61355)","heterocyclic fatty acid (CHEBI:48847)","hydroxy fatty acid (CHEBI:24654)","oxanes (CHEBI:46942)","amino alcohol (CHEBI:22478)","pyrrolidines (CHEBI:38260)","amino acid (CHEBI:33709)","secondary alcohol (CHEBI:35681)","monocarboxylic acid (CHEBI:25384)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","acetal (CHEBI:59769)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","aminoglycoside (CHEBI:47779)","chemical entity (CHEBI:24431)","fatty acid derivative (CHEBI:61697)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","secondary amine (CHEBI:32863)","ether (CHEBI:25698)","primary amine (CHEBI:32877)","amino sugar (CHEBI:28963)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Heterocyclic fatty acids (FA0115)","Hydroxy fatty acids (FA0105)","Fatty Acyls (FA)","Fatty acyl glycosides (FA13)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":true,"class_results":["Aminosugars","Polysaccharides"],"pathway_results":["Carbohydrates"],"superclass_results":["Aminosugars and aminoglycosides","Saccharides"]}}