{"id":3100,"npaid":"NPA003100","original_name":"Cycloviracin B1","mol_formula":"C83H152O33","mol_weight":"1678.0960","exact_mass":"1677.0216","inchikey":"UHXMKKIXCMBBAY-NFPDUFFVSA-N","smiles":"COC1C(OC(C)CCCCCC(CCCCCCCCCCCCCCC[C@@H]2CC(=O)OCC3OC(O[C@H](CCCCCCCCCCCCCC(CCCCCC(C)O)OC4OC(CO)C(O)C(O)C4OC)CC(=O)OCC4OC(O2)C(O)C(O)C4O)C(O)C(O)C3O)OC2OC(CO)C(O)C(O)C2OC)OC(CO)C(O)C1O","cluster_id":1762,"node_id":1429,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C83H152O33/c1-51(87)36-28-26-34-40-53(108-82-77(103-4)72(98)65(91)58(47-85)113-82)38-30-22-19-15-12-9-13-17-21-25-33-43-56-45-63(89)106-50-60-67(93)69(95)74(100)79(115-60)110-55(44-62(88)105-49-61-68(94)70(96)75(101)80(111-56)116-61)42-32-24-20-16-11-8-6-7-10-14-18-23-31-39-54(109-83-78(104-5)73(99)66(92)59(48-86)114-83)41-35-27-29-37-52(2)107-81-76(102-3)71(97)64(90)57(46-84)112-81/h51-61,64-87,90-101H,6-50H2,1-5H3/t51?,52?,53?,54?,55-,56-,57?,58?,59?,60?,61?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?/m1/s1","m_plus_h":"1678.0289","m_plus_na":"1700.0108","origin_reference":{"doi":"10.7164/antibiotics.45.1472","pmid":1429233,"authors":"TSUNAKAWA, MITSUAKI; KOTAKE, CHIKAKO; YAMASAKI, TETSURO; MORIYAMA, TOSHIO; KONISHI, MASATAKA; OKI, TOSHIKAZU","title":"New antiviral antibiotics, cycloviracins B1 and B2. II. Structure determination","journal":"Journal of Antibiotics","year":1992,"volume":"45","issue":"9","pages":"1472-1480"},"origin_organism":{"id":3207,"type":"Bacterium","genus":"Kibdelosporangium","species":"albatum No. R 761-7","taxon":{"id":234,"name":"Kibdelosporangium","rank":"genus","taxon_db":"lpsn","external_id":"515882","ncbi_id":2029,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":["10.1021/ja036521e"],"reassignments":[{"reference_doi":"10.1021/ja0175791","structure_smiles":"COC1C(OC(C)CCCCCC(CCCCCCCCCCCCCCC[C@@H]2CC(=O)OCC3OC(O[C@H](CCCCCCCCCCCCCC(CCCCCC(C)O)OC4OC(CO)C(O)C(O)C4OC)CC(=O)OCC4OC(O2)C(O)C(O)C4O)C(O)C(O)C3O)OC2OC(CO)C(O)C(O)C2OC)OC(CO)C(O)C1O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.7164/antibiotics.45.1472","structure_smiles":"CC(CCCCCC(CCCCCCCCCCCCCC1CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)OCC3C(C(C(C(O1)O3)O)O)O)CCCCCCCCCCCCCCCC(CCCCCC(C)OC4C(C(C(C(O4)CO)O)O)OC)OC5C(C(C(C(O5)CO)O)O)OC)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ja0175791","structure_smiles":"COC1C(OC(C)CCCCCC(CCCCCCCCCCCCCCC[C@@H]2CC(=O)OCC3OC(O[C@H](CCCCCCCCCCCCCC(CCCCCC(C)O)OC4OC(CO)C(O)C(O)C4OC)CC(=O)OCC4OC(O2)C(O)C(O)C4O)C(O)C(O)C3O)OC2OC(CO)C(O)C(O)C2OC)OC(CO)C(O)C1O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004860"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"COC1C(O)C(O)C(CO)OC1OC(C)CCCCCC(CCCCCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCCCC(CCCCCC(C)O)OC3OC(CO)C(O)C(O)C3OC)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O)OC1OC(CO)C(O)C(O)C1OC","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=UHXMKKIXCMBBAY-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001766","name":"Fatty acyl glycosides","chemont_id":"CHEMONTID:0001766","description":"Compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. 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Monosaccharides have the general formula CnH2nOn."},{"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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["macrolide (CHEBI:25106)","long-chain fatty alcohol (CHEBI:17135)","glycoside (CHEBI:24400)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","monosaccharide (CHEBI:35381)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","acetal (CHEBI:59769)","polyol (CHEBI:26191)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","Fatty alcohols (FA05)","Fatty acyl glycosides (FA13)","Dicarboxylic acids (FA0117)","Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Fatty acids"],"superclass_results":[]}}