{"id":15892,"npaid":"NPA015892","original_name":"Chivosazole B","mol_formula":"C48H69NO12","mol_weight":"852.0750","exact_mass":"851.4820","inchikey":"FWDYAUGDLMQNBQ-QSXYATNOSA-N","smiles":"CC1/C=C\\C=C/C=C\\C(CC(C(C2=NC(=CO2)/C=C\\C=C/C(C(/C=C(\\C=C/C=C\\C=C/C(=O)OC1C(C)C(CC(C)O)O)/C)C)OC3C(C(C(C(O3)C)O)OC)OC)C)O)O","cluster_id":1198,"node_id":1018,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11-,13-10-,20-14-,21-15-,22-18-,23-16-,24-19-,25-17-,30-26-","m_plus_h":"852.4893","m_plus_na":"874.4712","origin_reference":{"doi":"10.1002/jlac.199719970814","pmid":null,"authors":"Jansen, Rolf; Irschik, Herbert; Reichenbach, Hans; Höfle, Gerhard","title":"Antibiotics from Gliding Bacteria, LXXX. Chivosazoles A-F: Novel Antifungal and Cytotoxic Macrolides from Sorangium cellulosum (myxobacteria)","journal":"Liebigs Annalen der Chemie","year":1997,"volume":"1997","issue":"8","pages":"1725-1732"},"origin_organism":{"id":1341,"type":"Bacterium","genus":"Sorangium","species":"cellulosum, strain So ce192","taxon":{"id":182,"name":"Sorangium","rank":"genus","taxon_db":"lpsn","external_id":"516617","ncbi_id":39643,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":177,"name":"Polyangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/jlac.199719970814","structure_smiles":"CC1/C=C\\C=C/C=C\\C(CC(C(C2=NC(=CO2)/C=C\\C=C/C(C(/C=C(\\C=C/C=C\\C=C/C(=O)OC1C(C)C(CC(C)O)O)/C)C)OC3C(C(C(C(O3)C)O)OC)OC)C)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0146241"}],"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":"[H]\\C1=C(/[H])\\C(\\[H])=C(\\[H])/C(/[H])=C([H])\\C(C)C(OC(=O)\\C([H])=C(\\[H])/C(/[H])=C(/[H])\\C(\\[H])=C(\\[H])/C(/C)=C([H])\\C(C)C(OC2OC(C)C(O)C(OC)C2OC)\\C([H])=C(\\[H])/C(/[H])=C([H])\\C2=COC(=N2)C(C)C(O)CC1O)C(C)C(O)CC(C)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=FWDYAUGDLMQNBQ-QSXYATNOSA-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":["Acetals","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Azacyclic compounds","Azoles","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enoate esters","Ethers","Glycosyl compounds","Heteroaromatic compounds","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","Oxazoles","Secondary alcohols"],"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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.","substituents":["Hexose monosaccharide","O-glycosyl compound","Oxane","Monosaccharide","Heteroaromatic compound","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Oxazole","Azole","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Azacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid derivative","Acetal","Organic nitrogen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"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/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/C0000083","name":"Oxazoles","chemont_id":"CHEMONTID:0000083","description":"Compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. 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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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hexose (CHEBI:18133)","oxanes (CHEBI:46942)","oxazole (CHEBI:35790)","organic aromatic compound (CHEBI:33659)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","organonitrogen heterocyclic compound (CHEBI:38101)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","glycoside (CHEBI:24400)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}