{"id":32890,"npaid":"NPA032890","original_name":"Efomycin K","mol_formula":"C40H60O10","mol_weight":"700.9100","exact_mass":"700.4186","inchikey":"GRJNGBMLFQOFLI-OXHNKOGUSA-N","smiles":"C[C@H]1/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)O)[C@@H](C)/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)O","cluster_id":9497,"node_id":6355,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H60O10/c1-23(31(9)41)19-21-33(43)27(5)37(47)29(7)39-25(3)15-11-13-18-36(46)50-40(26(4)16-12-14-17-35(45)49-39)30(8)38(48)28(6)34(44)22-20-24(2)32(10)42/h11-32,37-42,47-48H,1-10H3/b15-11+,16-12+,17-14+,18-13+,21-19+,22-20+/t23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,37-,38-,39-,40-/m0/s1","m_plus_h":"701.4259","m_plus_na":"723.4078","origin_reference":{"doi":"10.3389/fmicb.2019.01739","pmid":31447803,"authors":"Klassen, Jonathan L.; Lee, Seoung Rak; Poulsen, Michael; Beemelmanns, Christine; Kim, Ki Hyun","title":"Efomycins K and L from a termite-associated Streptomyces sp. M56 and their putative biosynthetic origin","journal":"Frontiers in Microbiology","year":2019,"volume":"10","issue":null,"pages":"None"},"origin_organism":{"id":9993,"type":"Bacterium","genus":"Streptomyces","species":"sp. M56","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":"10.3389/fmicb.2019.01739","structure_smiles":"C[C@H]1/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)O)[C@@H](C)/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@@H](C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002291"}],"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":"C[C@@H](O)[C@@H](C)\\C=C\\C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\\C=C\\C=C\\[C@H](C)[C@H](OC(=O)\\C=C\\C=C\\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)C(=O)\\C=C\\[C@H](C)[C@@H](C)O","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=GRJNGBMLFQOFLI-OXHNKOGUSA-N","subclass":null,"ancestors":["Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated carboxylic esters","Alpha,beta-unsaturated ketones","Beta-hydroxy ketones","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Enoate esters","Enones","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Secondary alcohols","b'-hydroxy-alpha,beta-unsaturated ketones"],"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","Fatty alcohol","B'-hydroxy-alpha,beta-unsaturated-ketone","Fatty acyl","Dicarboxylic acid or derivatives","Beta-hydroxy ketone","Alpha,beta-unsaturated ketone","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Enone","Acryloyl-group","Secondary alcohol","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic heteromonocyclic 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/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/C0003673","name":"b'-hydroxy-alpha,beta-unsaturated ketones","chemont_id":"CHEMONTID:0003673","description":"Alpha,beta-unsaturated ketones that carry a hydroxyl group at the beta'-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"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/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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aliphatic alcohol (CHEBI:2571)","enone (CHEBI:51689)","beta-hydroxy ketone (CHEBI:55380)","dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","olefinic compound (CHEBI:78840)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","alpha,beta-unsaturated ketone (CHEBI:51721)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]}}