{"id":8302,"npaid":"NPA008302","original_name":"Flocculosin","mol_formula":"C40H72O18","mol_weight":"840.9980","exact_mass":"840.4719","inchikey":"WIFHEYKYJBMJBE-IZEPLZMDSA-N","smiles":"CCCCCCCCCCCCCCCCC(CO[C@H]1[C@@H]([C@H](C([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OCC(CC(CC(=O)O)OC(=O)C)OC(=O)C","cluster_id":151,"node_id":143,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H72O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(52-24-29(55-26(3)44)19-28(20-32(45)46)54-25(2)43)23-53-39-37(51)35(49)38(31(22-42)57-39)58-40-36(50)34(48)33(47)30(21-41)56-40/h27-31,33-42,47-51H,4-24H2,1-3H3,(H,45,46)/t27?,28?,29?,30-,31-,33-,34+,35-,36-,37-,38?,39-,40+/m1/s1","m_plus_h":"841.4792","m_plus_na":"863.4611","origin_reference":{"doi":"10.1128/aem.69.5.2595-2602.2003","pmid":12732526,"authors":"Cheng, Yali; McNally, David J; Labbé, Caroline; Voyer, Normand; Belzile, François; Bélanger, Richard R","title":"Insertional mutagenesis of a fungal biocontrol agent led to discovery of a rare cellobiose lipid with antifungal activity","journal":"Applied and Environmental Microbiology","year":2003,"volume":"69","issue":"5","pages":"2595-2602"},"origin_organism":{"id":3613,"type":"Fungus","genus":"Pseudozyma","species":"flocculosa","taxon":{"id":1693,"name":"Pseudozyma","rank":"genus","taxon_db":"mycobank","external_id":"25732","ncbi_id":63298,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1690,"name":"Ustilaginomycetes","rank":"class","taxon_db":"mycobank","external_id":"90393","ncbi_id":5257},{"id":1691,"name":"Ustilaginales","rank":"order","taxon_db":"mycobank","external_id":"90456","ncbi_id":5267},{"id":1692,"name":"Ustilaginaceae","rank":"family","taxon_db":"mycobank","external_id":"81513","ncbi_id":5268}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1128/aem.69.5.2595-2602.2003","structure_smiles":"CCCCCCCCCCCCCCCCC(CO[C@H]1[C@@H]([C@H](C([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OCC(CC(CC(=O)O)OC(=O)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004597"}],"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":"CCCCCCCCCCCCCCCCC(CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC(CC(CC(O)=O)OC(C)=O)OC(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=WIFHEYKYJBMJBE-IZEPLZMDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001766","name":"Fatty acyl glycosides","chemont_id":"CHEMONTID:0001766","description":"Compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) 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."},"ancestors":["Acetals","Alcohols and polyols","Alkyl glycosides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Disaccharides","Ethers","Fatty Acyls","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Glycosyl compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Secondary alcohols","Tricarboxylic acids and derivatives"],"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 acyl glycosides of mono- and disaccharides. These are 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.","substituents":["Fatty acyl glycoside of mono- or disaccharide","Alkyl glycoside","Disaccharide","Glycosyl compound","O-glycosyl compound","Tricarboxylic acid or derivatives","Oxane","Carboxylic acid ester","Secondary alcohol","Organoheterocyclic compound","Oxacycle","Ether","Dialkyl ether","Carboxylic acid","Acetal","Carboxylic acid derivative","Polyol","Alcohol","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Primary alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002125","name":"Alkyl glycosides","chemont_id":"CHEMONTID:0002125","description":"Lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001542","name":"Disaccharides","chemont_id":"CHEMONTID:0001542","description":"Compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units."},{"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/C0001986","name":"Tricarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001986","description":"Carboxylic acids containing exactly three carboxyl groups."},{"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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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/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/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/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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","disaccharide (CHEBI:36233)","carbonyl compound (CHEBI:36586)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","acetal (CHEBI:59769)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides (FA13)","Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Fatty acyl glycosides of mono- and disaccharides"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyl glycosides"]}}