{"id":10274,"npaid":"NPA010274","original_name":"Monensin","mol_formula":"C36H62O11","mol_weight":"670.8810","exact_mass":"670.4292","inchikey":"GAOZTHIDHYLHMS-UHFFFAOYSA-N","smiles":"CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C","cluster_id":1827,"node_id":1092,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)","m_plus_h":"671.4365","m_plus_na":"693.4184","origin_reference":{"doi":"10.5281/zenodo.3541266","pmid":5596158,"authors":"Haney, M E; Hoehn, M M","title":"Monensin, a new biologically active compound. I. Discovery and isolation","journal":"Antimicrobial Agents and Chemotherapy","year":1967,"volume":"7","issue":null,"pages":"349-352"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541266","structure_smiles":"CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000100"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000081288%3%Monensin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579308%3%Monensin&-&CASMI2016&Category&1&-&Challenge&19"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000841832%3%MassbankEU:SM849951&Monensin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579569%1%Monensin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012125460%Suspect related to Monensin (predicted molecular formula SIRIUS: C37H64O11 / BUDDY: C37H64O11) with delta m/z 14.033 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000081287%3%Monensin"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00008851481%Monensin [M+H]+%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00008851484%Monensin [M+NH4]+%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003134545%Spectral Match to Monensin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135180%Spectral Match to Monensin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135217%Spectral Match to Monensin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136947%Spectral Match to Monensin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138099%Spectral Match to Monensin from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005723245%Monensin_20eV%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005723246%Monensin_40eV%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005723247%Monensin_50eV%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106015%AC1L9PTI CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106016%AC1L9PTI CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010106017%AC1L9PTI CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117354%AC1L9PTI CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117355%AC1L9PTI CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010117356%AC1L9PTI CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009965255%Suspect related to Monensin (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":"CCMSLIB00009965256%Suspect related to Monensin (predicted molecular formula: C35H60O11) with delta m/z -14.007 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009965257%Suspect related to Monensin (predicted molecular formula: C37H64O11) with delta m/z 14.033 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012125458%Suspect related to Monensin (predicted molecular formula SIRIUS: unknown / BUDDY: 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) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012125459%Suspect related to Monensin (predicted molecular formula SIRIUS: C35H60O11 / BUDDY: C35H60O11) with delta m/z -14.007 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0021680"}],"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":"CCC1(CCC(O1)C1(C)CCC2(CC(O)C(C)C(O2)C(C)C(OC)C(C)C(O)=O)O1)C1OC(CC1C)C1OC(O)(CO)C(C)CC1C","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=GAOZTHIDHYLHMS-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Acetals","Alcohols and polyols","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Ethers","Fatty Acyls","Fatty acids and conjugates","Hemiacetals","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Ketals","Lipids and lipid-like molecules","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Primary alcohols","Secondary alcohols","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as heterocyclic fatty acids. 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This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"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/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/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":[],"predicted_chebi_terms":["methyl-branched fatty acid (CHEBI:62499)","ketal (CHEBI:59777)","hydroxy fatty acid (CHEBI:24654)","oxanes (CHEBI:46942)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","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)","heterocyclic fatty acid (CHEBI:48847)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":true,"class_results":["Polyether ionophores"],"pathway_results":["Polyketides"],"superclass_results":["Polyethers"]}}