{"id":1792,"npaid":"NPA001792","original_name":"Nigericin","mol_formula":"C40H68O11","mol_weight":"724.9730","exact_mass":"724.4762","inchikey":"DANUORFCFTYTSZ-SJSJOXFOSA-N","smiles":"C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC","cluster_id":631,"node_id":561,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1","m_plus_h":"725.4835","m_plus_na":"747.4654","origin_reference":{"doi":"10.1016/0006-291x(68)90249-0","pmid":null,"authors":"Steinrauf, LK; Pinkerton, Mary; Chamberlin, JW","title":"The structure of nigericin","journal":"Biochemical and Biophysical Research Communications","year":1968,"volume":"33","issue":"1","pages":"29-31"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.1016/0006-291x(68)90249-0","structure_smiles":"C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000114"},{"external_db_name":"mibig","external_db_code":"BGC0002038"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568501%3%MoNA:964324&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568533%3%MoNA:969501&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568582%3%MoNA:940687&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568790%3%MoNA:947090&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568813%3%MoNA:947057&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568829%3%MoNA:941546&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568878%3%MoNA:947077&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569132%3%MoNA:946648&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000570429%3%MoNA:964324&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977156%Suspect related to Nigericin (predicted molecular formula: unknown) with delta m/z -35.037 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977157%Suspect related to Nigericin (predicted molecular formula: unknown) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977158%Suspect related to Nigericin (predicted molecular formula: unknown) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977159%Suspect related to Nigericin (predicted molecular formula: unknown) with delta m/z 42.01 (putative explanation: Acetylation|Ser->Glu substitution|unspecified; atomic difference: 2C,2H,1O|2C,2H,1O|3N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977160%Suspect related to Nigericin (predicted molecular formula: C38H66O9) with delta m/z -58.006 (putative explanation: Asp->Gly substitution|Enzymatic glycine removal leaving an amidated C-terminus|Glu->Ala substitution|Hydrolysis, loss of acetic acid, loss of methylester; atomic difference: -2C,-2H,-2O|-2C,-2H,-2O|-2C,-2H,-2O|-2C,-2H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977161%Suspect related to Nigericin (predicted molecular formula: C38H62O10) with delta m/z -46.042 (putative explanation: nan (reverse)|nan (reverse); atomic difference: -2C,-6H,-1O|-4H,-3N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977162%Suspect related to Nigericin (predicted molecular formula: C39H64O10) with delta m/z -32.026 (putative explanation: nan (reverse); atomic difference: -1C,-4H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977163%Suspect related to Nigericin (predicted molecular formula: C40H68O10) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977164%Suspect related to Nigericin (predicted molecular formula: C39H66O11) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977165%Suspect related to Nigericin (predicted molecular formula: C36H66N6O9) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009977166%Suspect related to Nigericin (predicted molecular formula: C41H70O11) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732005%Massbank:EQ368259 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005733662%Massbank:EQ368252 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005734310%Massbank:EQ368256 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005734632%Massbank:EQ368251 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005734817%Massbank:EQ368253 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735327%Massbank:EQ368257 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735656%Massbank:EQ368258 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735716%Massbank:EQ368254 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735849%Massbank:EQ368255 Nigericin|2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-met%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137369%Suspect related to Nigericin (predicted molecular formula SIRIUS: C41H70O11 / BUDDY: C41H70O11) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568403%3%MoNA:941547&2-{6-[(2-{5`-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2h-pyran-2-yl]-2,3`-dimethyloctahydro-2,2`-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl)methyl]-3-methyltetrahydro-2h-pyran-2-yl}propanoic&acid"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000564857%3%MoNA:946648&Nigericin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00011437821%NIgericin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137359%Suspect related to Nigericin (predicted molecular formula SIRIUS: unknown / BUDDY: C41H59N3O6) with delta m/z -35.037 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137360%Suspect related to Nigericin (predicted molecular formula SIRIUS: unknown / BUDDY: C39H66O11) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137361%Suspect related to Nigericin (predicted molecular formula SIRIUS: unknown / BUDDY: C42H72O11) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137362%Suspect related to Nigericin (predicted molecular formula SIRIUS: unknown / BUDDY: C42H70O12) with delta m/z 42.01 (putative explanation: Acetylation|Ser->Glu substitution|unspecified; atomic difference: 2C,2H,1O|2C,2H,1O|3N) [M+NH4]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137363%Suspect related to Nigericin (predicted molecular formula SIRIUS: C38H66O9 / BUDDY: C38H66O9) with delta m/z -58.006 (putative explanation: Asp->Gly substitution|Enzymatic glycine removal leaving an amidated C-terminus|Glu->Ala substitution|Hydrolysis, loss of acetic acid, loss of methylester; atomic difference: -2C,-2H,-2O|-2C,-2H,-2O|-2C,-2H,-2O|-2C,-2H,-2O) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137364%Suspect related to Nigericin (predicted molecular formula SIRIUS: C38H62O10 / BUDDY: C38H62O10) with delta m/z -46.042 (putative explanation: nan (reverse)|nan (reverse); atomic difference: -2C,-6H,-1O|-4H,-3N) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137365%Suspect related to Nigericin (predicted molecular formula SIRIUS: C39H64O10 / BUDDY: C39H64O10) with delta m/z -32.026 (putative explanation: nan (reverse); atomic difference: -1C,-4H,-1O) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137366%Suspect related to Nigericin (predicted molecular formula SIRIUS: C40H68O10 / BUDDY: C40H68O10) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137367%Suspect related to Nigericin (predicted molecular formula SIRIUS: C39H66O11 / BUDDY: C39H66O11) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012137368%Suspect related to Nigericin (predicted molecular formula SIRIUS: C36H66N6O9 / BUDDY: C40H70O11) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+Na]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0177105"}],"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][C@](C)(C(O)=O)[C@]1([H])O[C@@]([H])(C[C@]2([H])C[C@@]([H])(OC)[C@@]([H])(C)[C@@]3(O[C@@](C)(C[C@@]3([H])C)[C@@]3([H])CC[C@](C)(O3)[C@]3([H])O[C@]([H])(C[C@]3([H])C)[C@@]3([H])O[C@@](O)(CO)[C@]([H])(C)C[C@]3([H])C)O2)CC[C@]1([H])C","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=DANUORFCFTYTSZ-SJSJOXFOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["Acetals","Alcohols and polyols","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Hemiacetals","Hydrocarbon derivatives","Ketals","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Primary alcohols","Tetrahydrofurans"],"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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.","substituents":["Ketal","Oxane","Tetrahydrofuran","Hemiacetal","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Monocarboxylic acid or derivatives","Oxacycle","Organoheterocyclic compound","Organic oxide","Alcohol","Hydrocarbon derivative","Primary alcohol","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/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/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/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/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":[{"source":"CHEBI","source_id":"CHEBI:7569","annotations":["polycyclic ether"]}],"predicted_chebi_terms":["oxanes (CHEBI:46942)","oxolanes (CHEBI:26912)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ketal (CHEBI:59777)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","acetal (CHEBI:59769)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Polyether ionophores"],"pathway_results":["Polyketides"],"superclass_results":["Polyethers"]}}