{"id":955,"npaid":"NPA000955","original_name":"Gulmirecin A","mol_formula":"C27H42O11","mol_weight":"542.6220","exact_mass":"542.2727","inchikey":"BJWRCLLKJSLIRN-UHFFFAOYSA-N","smiles":"CC=C(C)C1CC=C(C(C(C(=O)CC(C(C(=O)O1)C)O)OC(=O)CC(C)C)OC2C(C(C(O2)CO)O)O)C","cluster_id":668,"node_id":594,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H42O11/c1-7-14(4)19-9-8-15(5)24(38-27-23(33)22(32)20(12-28)36-27)25(37-21(31)10-13(2)3)18(30)11-17(29)16(6)26(34)35-19/h7-8,13,16-17,19-20,22-25,27-29,32-33H,9-12H2,1-6H3","m_plus_h":"543.2800","m_plus_na":"565.2619","origin_reference":{"doi":"10.1002/chem.201404291","pmid":25287056,"authors":"Schieferdecker, Sebastian; Kcnig, Stefanie; Weigel, Christiane; Dahse, Hans-Martin; Werz, Oliver; Nett, Markus","title":"Structure and biosynthetic assembly of gulmirecins, macrolide antibiotics from the predatory bacterium pyxidicoccus fallax","journal":"Chemistry - A European Journal","year":2014,"volume":"20","issue":"48","pages":"15933-15940"},"origin_organism":{"id":758,"type":"Bacterium","genus":"Pyxidicoccus","species":"fallax HKI 727","taxon":{"id":186,"name":"Pyxidicoccus","rank":"genus","taxon_db":"lpsn","external_id":"517556","ncbi_id":224458,"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},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":183,"name":"Myxococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":31}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/chem.201404291","structure_smiles":"CC=C(C)C1CC=C(C(C(C(=O)CC(C(C(=O)O1)C)O)OC(=O)CC(C)C)OC2C(C(C(O2)CO)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000072"},{"external_db_name":"npmrd","external_db_code":"NP0013357"},{"external_db_name":"npmrd","external_db_code":"NP0329605"}],"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":"CC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(OC(=O)CC(C)C)C(=O)CC(O)C(C)C(=O)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=BJWRCLLKJSLIRN-UHFFFAOYSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acid esters","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pentoses","Phenylpropanoids and polyketides","Primary alcohols","Secondary alcohols","Tetrahydrofurans"],"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). 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These are organic compounds containing a lactone ring of at least twelve members.","substituents":["Macrolide","O-glycosyl compound","Glycosyl compound","Pentose monosaccharide","Alpha-acyloxy ketone","Fatty acid ester","Fatty acyl","Monosaccharide","Dicarboxylic acid or derivatives","Tetrahydrofuran","Cyclic ketone","Secondary alcohol","Lactone","Ketone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Acetal","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","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/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/C0001497","name":"Pentoses","chemont_id":"CHEMONTID:0001497","description":"Monosaccharides in which the carbohydrate moiety contains five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},{"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/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/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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/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/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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","pentose (CHEBI:25901)","fatty acid ester (CHEBI:35748)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","lignan (CHEBI:25036)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","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)","monosaccharide (CHEBI:35381)","lipid (CHEBI:18059)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}