{"id":16155,"npaid":"NPA016155","original_name":"Ustilipid E3","mol_formula":"C34H60O13","mol_weight":"676.8410","exact_mass":"676.4034","inchikey":"OSSMOMOLKPWUER-IZBVUKLXSA-N","smiles":"CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@H]1OC(=O)C(C)C)OC[C@H]([C@H](CO)O)O)COC(=O)C)OC(=O)C","cluster_id":36,"node_id":35,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H60O13/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)46-31-30(44-25(5)37)28(22-42-24(4)36)45-34(32(31)47-33(41)23(2)3)43-21-27(39)26(38)20-35/h23,26-28,30-32,34-35,38-39H,6-22H2,1-5H3/t26-,27+,28+,30+,31-,32-,34+/m0/s1","m_plus_h":"677.4107","m_plus_na":"699.3926","origin_reference":{"doi":"10.7164/antibiotics.56.91","pmid":12715867,"authors":"Kurz, Michael; Eder, Claudia; Isert, Dieter; Li, Ziyu; Paulus, Erich F.; Schiell, Matthias; Toti, Luigi; Vertesy, Laszlo; Wink, Joachim; Seibert, Gerhard","title":"Ustilipids, acylated β-D-mannopyranosyl D-erythritols from Ustilago maydis and Geotrichum candidum","journal":"Journal of Antibiotics","year":2003,"volume":"56","issue":"2","pages":"91-101"},"origin_organism":{"id":1388,"type":"Fungus","genus":"Geotrichum","species":"candidum ST 002515","taxon":{"id":1325,"name":"Geotrichum","rank":"genus","taxon_db":"mycobank","external_id":"8327","ncbi_id":43987,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1319,"name":"Saccharomycetes","rank":"class","taxon_db":"mycobank","external_id":"90791","ncbi_id":4891},{"id":1320,"name":"Saccharomycetales","rank":"order","taxon_db":"mycobank","external_id":"90510","ncbi_id":4892},{"id":1324,"name":"Dipodascaceae","rank":"family","taxon_db":"mycobank","external_id":"80709","ncbi_id":34353}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.56.91","structure_smiles":"CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@H]1OC(=O)C(C)C)OC[C@H]([C@H](CO)O)O)COC(=O)C)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004579"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003918","name":"Saccharolipids","chemont_id":"CHEMONTID:0003918","description":"Compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety."},"smiles":"CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](OC[C@@H](O)[C@@H](O)CO)[C@H]1OC(=O)C(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=OSSMOMOLKPWUER-IZBVUKLXSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Alkyl glycosides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","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","Glycosyl compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Saccharolipids","Secondary alcohols","Tetracarboxylic 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 saccharolipids. These are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.","substituents":["Saccharolipid","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Tetracarboxylic acid or derivatives","Alkyl glycoside","Glycosyl compound","O-glycosyl compound","Fatty acid ester","Fatty acyl","Monosaccharide","Oxane","Carboxylic acid ester","Secondary alcohol","Acetal","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Polyol","Hydrocarbon derivative","Organic oxide","Alcohol","Organic oxygen compound","Primary alcohol","Carbonyl group","Organooxygen compound","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003918","name":"Saccharolipids","chemont_id":"CHEMONTID:0003918","description":"Compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},{"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/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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["glycoside (CHEBI:24400)","O-acyl carbohydrate (CHEBI:52782)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","fatty acid ester (CHEBI:35748)","monosaccharide (CHEBI:35381)","oxanes (CHEBI:46942)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","carbonyl compound (CHEBI:36586)","lipopolysaccharide (CHEBI:16412)","chemical entity (CHEBI:24431)","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)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty acyl glycosides (FA13)","Fatty esters (FA07)","Saccharolipids (SL)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Fatty acyl glycosides of mono- and disaccharides"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyl glycosides"]}}