{"id":24791,"npaid":"NPA024791","original_name":"1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol","mol_formula":"C48H94O5","mol_weight":"751.2750","exact_mass":"750.7101","inchikey":"KVQANZNUZBQHOF-UHFFFAOYSA-N","smiles":"CC(C)CCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C","cluster_id":585,"node_id":521,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H94O5/c1-43(2)35-29-23-17-11-7-8-16-22-28-34-40-51-41-46(53-48(50)39-33-27-21-15-10-13-19-25-31-37-45(5)6)42-52-47(49)38-32-26-20-14-9-12-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3","m_plus_h":"751.7174","m_plus_na":"773.6993","origin_reference":{"doi":"10.1074/jbc.M607616200","pmid":16990257,"authors":"Ring MW; Schwär G; Thiel V; Dickschat JS; Kroppenstedt RM; Schulz S; Bode HB","title":"Novel iso-branched ether lipids as specific markers of developmental sporulation in the myxobacterium Myxococcus xanthus.","journal":"Journal of Biological Chemistry","year":2006,"volume":"281","issue":"48","pages":"36691-36700"},"origin_organism":{"id":8,"type":"Bacterium","genus":"Myxococcus","species":"xanthus","taxon":{"id":185,"name":"Myxococcus","rank":"genus","taxon_db":"lpsn","external_id":"516145","ncbi_id":32,"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":"10.1074/jbc.M607616200","structure_smiles":"CC(C)CCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000871"},{"external_db_name":"npmrd","external_db_code":"NP0006589"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000175","name":"Glycerolipids","chemont_id":"CHEMONTID:0000175","description":"Lipids formed by joining fatty acids to glycerol by ester bonds."},"smiles":"CC(C)CCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(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=KVQANZNUZBQHOF-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003815","name":"Triradylcglycerols","chemont_id":"CHEMONTID:0003815","description":"Glycerolipids that carry exactly three acyl chains attached to the glycerol moiety."},"ancestors":["Alkyldiacylglycerols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acid esters","Glycerol ethers","Glycerolipids","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Triradylcglycerols"],"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 alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage,  and one attached through an ester linkage.","substituents":["Alkyldiacylglycerol","Glycerol ether","Fatty acid ester","Fatty acyl","Dicarboxylic acid or derivatives","Carboxylic acid ester","Ether","Dialkyl ether","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003814","name":"Alkyldiacylglycerols","chemont_id":"CHEMONTID:0003814","description":"Triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage,  and one attached through an ester linkage."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002391","name":"Glycerol ethers","chemont_id":"CHEMONTID:0002391","description":"Lipids containing an ether derivative of glycerol."},{"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/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/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/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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycerol ether (CHEBI:24353)","fatty acid ester (CHEBI:35748)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","alkyldiacylglycerol (CHEBI:52576)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","glycerolipid (CHEBI:35741)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Alkyldiacylglycerols (GL0302)","Glycerolipids (GL)","Fatty Acyls (FA)","Triradylglycerols (GL03)"]},"npclassifier":{"isglycoside":false,"class_results":["Triacylglycerols"],"pathway_results":["Fatty acids"],"superclass_results":["Glycerolipids"]}}