{"id":28635,"npaid":"NPA028635","original_name":"Mycalamide A","mol_formula":"C24H41NO10","mol_weight":"503.5890","exact_mass":"503.2730","inchikey":"IJASURGZDJYQGF-UBZSBTAVSA-N","smiles":"C=C1C[C@](OC)([C@H](O)C(=O)NC2OCO[C@H]3[C@@H]2O[C@H](CC(O)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C","cluster_id":8544,"node_id":4458,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15?,16-,17+,18+,19-,20-,22?,24-/m1/s1","m_plus_h":"504.2803","m_plus_na":"526.2622","origin_reference":{"doi":"10.1073/pnas.1919245117","pmid":32291345,"authors":"Rust M; Helfrich EJN; Freeman MF; Nanudorn P; Field CM; Rückert C; Kündig T; Page MJ; Webb VL; Kalinowski J; Sunagawa S; Piel J","title":"A multiproducer microbiome generates chemical diversity in the marine sponge Mycale hentscheli.","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2020,"volume":"117","issue":"17","pages":"9508-9518"},"origin_organism":{"id":9953,"type":"Bacterium","genus":"Entotheonella","species":"ignis","taxon":{"id":195,"name":"Entotheonella","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":93171,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1073/pnas.1919245117","structure_smiles":"C=C1C[C@](OC)([C@H](O)C(=O)NC2OCO[C@H]3[C@@H]2O[C@H](CC(O)CO)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000007104%mycalamide A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000007105%mycalamide A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000007106%mycalamide A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000007107%mycalamide A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000007108%mycalamide A%3"},{"external_db_name":"npmrd","external_db_code":"NP0021073"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002011","name":"Pyranodioxins","chemont_id":"CHEMONTID:0002011","description":"Polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring."},"smiles":"CO[C@@H]1[C@H]2OCOC(NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](CC(O)CO)C1(C)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=IJASURGZDJYQGF-UBZSBTAVSA-N","subclass":null,"ancestors":["1,3-dioxanes","Acetals","Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dioxanes","Ethers","Hydrocarbon derivatives","Ketals","Monosaccharides","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","Primary alcohols","Pyranodioxins","Secondary alcohols","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.","substituents":["Pyranodioxin","Ketal","Meta-dioxane","Monosaccharide","Oxane","Carboxamide group","Secondary alcohol","Secondary carboxylic acid amide","Acetal","Carboxylic acid derivative","Dialkyl ether","Ether","Oxacycle","Organonitrogen compound","Organopnictogen compound","Alcohol","Organic nitrogen compound","Organic oxygen compound","Organooxygen compound","Organic oxide","Primary alcohol","Hydrocarbon derivative","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002011","name":"Pyranodioxins","chemont_id":"CHEMONTID:0002011","description":"Polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/C0001314","name":"1,3-dioxanes","chemont_id":"CHEMONTID:0001314","description":"Organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/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/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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":["ketal (CHEBI:59777)","oxanes (CHEBI:46942)","monosaccharide (CHEBI:35381)","dioxanes (CHEBI:46926)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic heterobicyclic compound (CHEBI:27171)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amide (CHEBI:32988)","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":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}