{"id":29292,"npaid":"NPA029292","original_name":"Chlorosphaerolactylate A","mol_formula":"C15H26Cl2O4","mol_weight":"341.2750","exact_mass":"340.1208","inchikey":"VVAHVWPREJBZKW-UEWDXFNNSA-N","smiles":"C[C@H](OC(=O)CCCCC(Cl)CCCCCCCl)C(=O)O","cluster_id":8638,"node_id":5841,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H26Cl2O4/c1-12(15(19)20)21-14(18)10-6-5-9-13(17)8-4-2-3-7-11-16/h12-13H,2-11H2,1H3,(H,19,20)/t12-,13?/m0/s1","m_plus_h":"341.1281","m_plus_na":"363.1100","origin_reference":{"doi":"10.1021/acs.jnatprod.0c00072","pmid":32479093,"authors":"Gutiérrez-Del-Río, Ignacio; de Fraissinette, Nelly Brugerolle; Castelo-Branco, Raquel; Oliveira, Flavio; Morais, Joaõ; Redondo-Blanco, Saul; Villar, Claudio J.; JoséIglesias, María; Soengas, Raquel; Cepas, Virginio; Cubillos, Yuly López; Sampietro, Giacomo; Rodolfi, Liliana; Lombo, Felipe; Soto Gonzaléz, Sara M.; Ortiz, Fernando López; Vasconcelos, Vitor; Reis, Mariana A.","title":"Chlorosphaerolactylates A−D: Natural lactylates of chlorinated fatty acids isolated from the cyanobacterium sphaerospermopsis sp. Lege 00249","journal":"Journal of Natural Products","year":2020,"volume":"83","issue":"6","pages":"1885-1890"},"origin_organism":{"id":10053,"type":"Bacterium","genus":"Sphaerospermopsis","species":"sp. LEGE 00249","taxon":{"id":424,"name":"Sphaerospermopsis","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":752201,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.0c00072","structure_smiles":"C[C@H](OC(=O)CCCCC(Cl)CCCCCCCl)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002480"}],"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":"C[C@H](OC(=O)CCCCC(Cl)CCCCCCCl)C(O)=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=VVAHVWPREJBZKW-UEWDXFNNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"ancestors":["Alkyl chlorides","Alkyl halides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds"],"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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.","substituents":["Fatty acid ester","Dicarboxylic acid or derivatives","Carboxylic acid ester","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organochloride","Organohalogen compound","Carbonyl group","Alkyl halide","Alkyl chloride","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organochlorine compound (CHEBI:36683)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty acid ester (CHEBI:35748)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","haloalkane (CHEBI:24469)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Fatty acid estolides"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty esters"]}}