{"id":2657,"npaid":"NPA002657","original_name":"Deformin","mol_formula":"C41H77NO9","mol_weight":"728.0650","exact_mass":"727.5598","inchikey":"XXMBGIMQDWOUJW-YVULUBTBSA-N","smiles":"CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C/C=C/CC/C=C\\CCCCCCCCC)O)O","cluster_id":1386,"node_id":1164,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C41H77NO9/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-34(44)33(32-50-41-39(48)38(47)37(46)36(31-43)51-41)42-40(49)35(45)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h18,20,25,27,33-39,41,43-48H,3-17,19,21-24,26,28-32H2,1-2H3,(H,42,49)/b20-18-,27-25+","m_plus_h":"728.5671","m_plus_na":"750.5490","origin_reference":{"doi":"10.1016/0922-338x(94)90366-2","pmid":null,"authors":"Mineki, Shigeru; Iida, Mitsugi; Tsutsumi, Takeshi","title":"A new cerebroside of the n-Alkane-assimilating yeast Candida deformans","journal":"Journal of Fermentation and Bioengineering","year":1994,"volume":"78","issue":"4","pages":"327-330"},"origin_organism":{"id":1732,"type":"Fungus","genus":"Candida","species":"deformans","taxon":{"id":1321,"name":"Candida","rank":"genus","taxon_db":"mycobank","external_id":"7487","ncbi_id":5475,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0922-338x(94)90366-2","structure_smiles":"CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C/C=C/CC/C=C\\CCCCCCCCC)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0148942"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000257","name":"Sphingolipids","chemont_id":"CHEMONTID:0000257","description":"Lipids  containing backbone of sphingoid bases (e.g. Sphinogsine, sphinganine) usually bound to a fatty acid derivative through N-acylation."},"smiles":"CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C\\C=C\\CC\\C=C/CCCCCCCCC","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=XXMBGIMQDWOUJW-YVULUBTBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003258","name":"Glycosphingolipids","chemont_id":"CHEMONTID:0003258","description":"Sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported."},"ancestors":["Acetals","Alcohols and polyols","Alkyl glycosides","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Fatty Acyls","Fatty acyl glycosides","Fatty acyl glycosides of mono- and disaccharides","Fatty amides","Glycosphingolipids","Glycosyl compounds","Hexoses","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","N-acyl amines","O-glycosyl compounds","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","Polyols","Primary alcohols","Secondary alcohols","Secondary carboxylic acid amides","Sphingolipids"],"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 glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported.","substituents":["Glycosphingolipid","Fatty acyl glycoside","Fatty acyl glycoside of mono- or disaccharide","Alkyl glycoside","Hexose monosaccharide","Glycosyl compound","O-glycosyl compound","Fatty amide","Fatty acyl","Monosaccharide","N-acyl-amine","Oxane","Carboxamide group","Secondary carboxylic acid amide","Secondary alcohol","Organoheterocyclic compound","Oxacycle","Acetal","Carboxylic acid derivative","Polyol","Organonitrogen compound","Organopnictogen compound","Organic nitrogen compound","Hydrocarbon derivative","Alcohol","Organic oxygen compound","Carbonyl group","Organic oxide","Organooxygen compound","Primary alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003258","name":"Glycosphingolipids","chemont_id":"CHEMONTID:0003258","description":"Sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported."},"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/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/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/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/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/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/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/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/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)","hexose (CHEBI:18133)","fatty amide (CHEBI:29348)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","polyol (CHEBI:26191)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","primary alcohol (CHEBI:15734)","carbonyl compound (CHEBI:36586)","glycosphingolipid (CHEBI:24402)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","fatty acid derivative (CHEBI:61697)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","ether (CHEBI:25698)","nitrogen molecular entity (CHEBI:51143)","sphingolipid (CHEBI:26739)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty acyl glycosides of mono- and disaccharides (FA1301)","Fatty acyl glycosides (FA13)","N-acyl amines (FA0802)","Sphingolipids (SP)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":true,"class_results":["Neutral glycosphingolipids"],"pathway_results":["Fatty acids"],"superclass_results":["Spingolipids"]}}