{"id":23983,"npaid":"NPA023983","original_name":"Catenulisporolide C","mol_formula":"C57H98O20","mol_weight":"1103.3910","exact_mass":"1102.6651","inchikey":"JHAMGSNGNSSQAG-QAEPOIJJSA-N","smiles":"C[C@H]1/C=C/C=C/C=C/[C@H](C[C@H](C[C@@H]2C[C@@H]([C@H]([C@@](O2)(C[C@@H](CCCCCC(=O)O[C@@H]1C[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](CC(C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O)O)O)O)O)C)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O)O","cluster_id":7332,"node_id":5022,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C57H98O20/c1-30(2)21-47(75-52-28-48(56(68)37(9)72-52)76-51-27-45(63)55(67)36(8)71-51)33(5)53(65)32(4)42(60)25-46-31(3)17-13-10-11-14-18-38(58)22-40(73-50-26-44(62)54(66)35(7)70-50)23-41-24-43(61)34(6)57(69,77-41)29-39(59)19-15-12-16-20-49(64)74-46/h10-11,13-14,17-18,30-48,50-56,58-63,65-69H,12,15-16,19-29H2,1-9H3/b11-10+,17-13+,18-14+/t31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47-,48+,50-,51-,52-,53+,54+,55+,56+,57-/m0/s1","m_plus_h":"1103.6724","m_plus_na":"1125.6543","origin_reference":{"doi":"10.1021/acs.orglett.8b03160","pmid":30379079,"authors":"Son, Sangkeun; Hong, Young-Soo; Futamura, Yushi; Jang, Mina; Lee, Jae Kyoung; Heo, Kyung Taek; Ko, Sung-Kyun; Lee, Jung Sook; Takahashi, Shunji; Osada, Hiroyuki; Jang, Jae-Hyuk; Ahn, Jong Seog","title":"Catenulisporolides, Glycosylated Triene Macrolides from the Chemically Underexploited Actinomycete Catenulispora Species","journal":"Organic Letters","year":2018,"volume":"20","issue":"22","pages":"7234-7238"},"origin_organism":{"id":8368,"type":"Bacterium","genus":"Catenulispora","species":"sp.","taxon":{"id":274,"name":"Catenulispora","rank":"genus","taxon_db":"lpsn","external_id":"515323","ncbi_id":414878,"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":270,"name":"Catenulisporales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":414714},{"id":273,"name":"Catenulisporaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":414877}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.8b03160","structure_smiles":"C[C@H]1/C=C/C=C/C=C/[C@H](C[C@H](C[C@@H]2C[C@@H]([C@H]([C@@](O2)(C[C@@H](CCCCCC(=O)O[C@@H]1C[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](CC(C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O)O)O)O)O)C)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018855"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"[H]/C1=C(/[H])\\C(\\[H])=C([H])\\[C@]([H])(C)[C@@]([H])(C[C@@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)[C@]([H])(CC(C)C)O[C@@]2([H])C[C@@]([H])(O[C@@]3([H])C[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O3)[C@]([H])(O)[C@@]([H])(C)O2)OC(=O)CCCCC[C@@]([H])(O)C[C@]2(O)O[C@@]([H])(C[C@]([H])(O)[C@@]2([H])C)C[C@@]([H])(C[C@]([H])(O)\\C([H])=C\\1/[H])O[C@@]1([H])C[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O1","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=JHAMGSNGNSSQAG-QAEPOIJJSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Fatty Acyls","Fatty alcohols","Glycosyl compounds","Hemiacetals","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monocarboxylic acids and derivatives","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Polyols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","O-glycosyl compound","Glycosyl compound","Fatty alcohol","Fatty acyl","Oxane","Monosaccharide","Secondary alcohol","Lactone","Hemiacetal","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Polyol","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"intermediate_nodes":[],"alternative_parents":[{"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/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. 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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","aliphatic alcohol (CHEBI:2571)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","lipid (CHEBI:18059)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}