{"id":20357,"npaid":"NPA020357","original_name":"Stambomycin B","mol_formula":"C73H133NO22","mol_weight":"1376.8520","exact_mass":"1375.9319","inchikey":"KDNCTFOFNDNJHH-ABQAGJPASA-N","smiles":"C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(C(/C(=C\\C=C/CC(C(C(CCCC(CC(/C(=C\\C(C(C(CCC(CC(CC(C(CCC(C(C(CCCC(CC(/C=C\\C(OC(=O)CC(C2C)(O3)O)C)O)O)O)C)O)C)O)O)O)O)O)CCCCC(C)C)/C)O)O)O)C)O)/C)O)C)O)N(C)C)O","cluster_id":6444,"node_id":572,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C73H133NO22/c1-41(2)20-14-16-22-51-34-44(5)63(86)37-53(76)24-19-27-58(81)46(7)57(80)25-17-15-21-43(4)68(88)48(9)64-39-65(95-72-71(91)67(74(12)13)69(89)50(11)94-72)49(10)73(92,96-64)40-66(87)93-45(6)29-30-54(77)35-52(75)23-18-26-59(82)47(8)60(83)32-28-42(3)62(85)38-56(79)36-55(78)31-33-61(84)70(51)90/h15,17,21,29-30,34,41-42,45-65,67-72,75-86,88-92H,14,16,18-20,22-28,31-33,35-40H2,1-13H3/b17-15-,30-29-,43-21-,44-34-/t42?,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69-,70?,71-,72+,73?/m1/s1","m_plus_h":"1376.9392","m_plus_na":"1398.9211","origin_reference":{"doi":"10.1073/pnas.1019077108","pmid":21444795,"authors":"Laureti L; Song L; Huang S; Corre C; Leblond P; Challis GL; Aigle B","title":"Identification of a bioactive 51-membered macrolide complex by activation of a silent polyketide synthase in Streptomyces ambofaciens.","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2011,"volume":"108","issue":"15","pages":"6258-6263"},"origin_organism":{"id":5762,"type":"Bacterium","genus":"Streptomyces","species":"ambofaciens ATCC23877","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":"10.1073/pnas.1019077108","structure_smiles":"C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(C(/C(=C\\C=C/CC(C(C(CCCC(CC(/C(=C\\C(C(C(CCC(CC(CC(C(CCC(C(C(CCCC(CC(/C=C\\C(OC(=O)CC(C2C)(O3)O)C)O)O)O)C)O)C)O)O)O)O)O)CCCCC(C)C)/C)O)O)O)C)O)/C)O)C)O)N(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000151"},{"external_db_name":"npmrd","external_db_code":"NP0009872"}],"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":"CC(C)CCCCC1\\C=C(C)/C(O)CC(O)CCCC(O)C(C)C(O)C\\C=C/C=C(C)\\C(O)C(C)C2CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@@H]([C@H]3O)N(C)C)C(C)C(O)(CC(=O)OC(C)\\C=C/C(O)CC(O)CCCC(O)C(C)C(O)CCC(C)C(O)CC(O)CC(O)CCC(O)C1O)O2","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=KDNCTFOFNDNJHH-ABQAGJPASA-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","Acetals","Alcohols and polyols","Alkanolamines","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoglycosides","Aminosaccharides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Glycosyl compounds","Hemiacetals","Hexoses","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Monosaccharides","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","Polyols","Secondary alcohols","Tertiary amines","Trialkylamines"],"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","Hexose monosaccharide","Glycosyl compound","O-glycosyl compound","Oxane","Monosaccharide","1,2-aminoalcohol","Amino acid or derivatives","Carboxylic acid ester","Hemiacetal","Tertiary aliphatic amine","Tertiary amine","Secondary alcohol","Lactone","Acetal","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Polyol","Monocarboxylic acid or derivatives","Organic nitrogen compound","Carbonyl group","Organic oxide","Hydrocarbon derivative","Alcohol","Amine","Organonitrogen compound","Organopnictogen compound","Aliphatic heteropolycyclic 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/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/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/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/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"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/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/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/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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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/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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hexose (CHEBI:18133)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","tertiary amino compound (CHEBI:50996)","secondary alcohol (CHEBI:35681)","amino alcohol (CHEBI:22478)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","hemiacetal (CHEBI:5653)","lactone (CHEBI:25000)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","aminoglycoside (CHEBI:47779)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","ether (CHEBI:25698)","amino sugar (CHEBI:28963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Polyene macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}