{"id":5524,"npaid":"NPA005524","original_name":"2-(Pentadecanoylamino)-3-methylbutyric acid 2-deoxy-2-(butyrylamino)-alpha-D-glucopyranosyl ester","mol_formula":"C30H56N2O8","mol_weight":"572.7840","exact_mass":"572.4037","inchikey":"KHSLDHWSUXNVCW-CBNICUGSSA-N","smiles":"CCCCCCCCCCCCCCC(=O)NC(C(C)C)C(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)CCC","cluster_id":1674,"node_id":1368,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H56N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-24(35)31-25(21(3)4)29(38)40-30-26(32-23(34)18-6-2)28(37)27(36)22(20-33)39-30/h21-22,25-28,30,33,36-37H,5-20H2,1-4H3,(H,31,35)(H,32,34)/t22-,25?,26-,27-,28-,30-/m1/s1","m_plus_h":"573.4110","m_plus_na":"595.3929","origin_reference":{"doi":"10.1021/np7007126","pmid":18303848,"authors":"Dwivedi, Deepti; Jansen, Rolf; Molinari, Gabriella; Nimtz, Manfred; Johri, Bhavdish N; Wray, Victor","title":"Antimycobacterial Serratamolides and Diacyl Peptoglucosamine Derivatives from Serratia sp","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"4","pages":"637-641"},"origin_organism":{"id":1854,"type":"Bacterium","genus":"Serratia","species":"sp.","taxon":{"id":107,"name":"Serratia","rank":"genus","taxon_db":"lpsn","external_id":"516590","ncbi_id":613,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":87,"name":"Enterobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":91347},{"id":106,"name":"Yersiniaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1903411}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np7007126","structure_smiles":"CCCCCCCCCCCCCCC(=O)NC(C(C)C)C(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)CCC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007603"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CCCCCCCCCCCCCCC(=O)NC(C(C)C)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCC","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=KHSLDHWSUXNVCW-CBNICUGSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["Acetals","Acylaminosugars","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Alpha-amino acyl ester of carbohydrates","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino sugars","Aminosaccharides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Fatty Acyls","Fatty acid esters","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Fatty amides","Hexoses","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-acyl-alpha-hexosamines","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","Secondary alcohols","Secondary carboxylic acid amides","Valine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.","substituents":["Alpha-amino acyl ester of carbohydrate","Acylaminosugar","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","N-acyl-alpha-hexosamine","Alpha-amino acid ester","Valine or derivatives","N-acyl-alpha amino acid or derivatives","Hexose monosaccharide","Alpha-amino acid or derivatives","Fatty acid ester","Fatty acyl","Fatty amide","Monosaccharide","N-acyl-amine","Oxane","Secondary alcohol","Secondary carboxylic acid amide","Carboxamide group","Carboxylic acid ester","Acetal","Oxacycle","Carboxylic acid derivative","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Organic nitrogen compound","Hydrocarbon derivative","Primary alcohol","Organonitrogen compound","Carbonyl group","Organic oxide","Organopnictogen compound","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000146","name":"Acylaminosugars","chemont_id":"CHEMONTID:0000146","description":"Organic compounds containing a sugar linked to a chain through N-acyl group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003305","name":"Aminosaccharides","chemont_id":"CHEMONTID:0003305","description":"Saccharides containing a sugar unit that bears an amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001148","name":"Amino sugars","chemont_id":"CHEMONTID:0001148","description":"Sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides.  These compounds do not include Glycosylamines."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001441","name":"Alpha-amino acyl ester of carbohydrates","chemont_id":"CHEMONTID:0001441","description":"Compounds containing an amino acid esterified with a carbohydrate."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003861","name":"Fatty acyl glycosides of mono- and disaccharides","chemont_id":"CHEMONTID:0003861","description":"Compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002276","name":"N-acyl-alpha-hexosamines","chemont_id":"CHEMONTID:0002276","description":"Carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"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/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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/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/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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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."},{"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)."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid (CHEBI:33704)","O-acyl carbohydrate (CHEBI:52782)","glycoside (CHEBI:24400)","lipid (CHEBI:18059)","N-acyl-hexosamine (CHEBI:21656)","valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","hexose (CHEBI:18133)","fatty acid ester (CHEBI:35748)","fatty amide (CHEBI:29348)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","monocarboxylic acid (CHEBI:25384)","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)","primary alcohol (CHEBI:15734)","amino sugar (CHEBI:28963)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","alpha-amino acid ester (CHEBI:46874)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty esters (FA07)","N-acyl amines (FA0802)","Acylaminosugars (SL01)","Fatty Acyls (FA)","Fatty acyl glycosides (FA13)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["N-acyl amines"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}