{"id":10191,"npaid":"NPA010191","original_name":"N-(2'-hydroxytriacontanoyl)-D-erythro-l,3,4-trihydroxy-2-amino-octadecane,","mol_formula":"C48H97NO5","mol_weight":"768.3060","exact_mass":"767.7367","inchikey":"SUMICAUIGCVDPI-NSGMLZANSA-N","smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O","cluster_id":1386,"node_id":1164,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54)/t44-,45+,46?,47-/m0/s1","m_plus_h":"768.7440","m_plus_na":"790.7259","origin_reference":{"doi":"10.1016/0031-9422(96)00335-4","pmid":null,"authors":"Lourenço, Ana; Lobo, Ana M.; Rodríguez, Benjamín; Jimeno, Maria-Luisa","title":"Ceramides from the fungus Phellinus pini","journal":"Phytochemistry","year":1996,"volume":"43","issue":"3","pages":"617-620"},"origin_organism":{"id":4029,"type":"Fungus","genus":"Phellinus","species":"pini","taxon":{"id":1637,"name":"Phellinus","rank":"genus","taxon_db":"mycobank","external_id":"18246","ncbi_id":40470,"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":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1632,"name":"Hymenochaetales","rank":"order","taxon_db":"mycobank","external_id":"90548","ncbi_id":139380},{"id":1633,"name":"Hymenochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"536196","ncbi_id":40424}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0031-9422(96)00335-4","structure_smiles":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0199888"}],"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":"CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC","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=SUMICAUIGCVDPI-NSGMLZANSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001418","name":"Ceramides","chemont_id":"CHEMONTID:0001418","description":"Lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid."},"ancestors":["Alcohols and polyols","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Ceramides","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phytoceramides","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 phytoceramides. These are n-acylated 4-hydroxysphinganine.","substituents":["N-acyl-4-hydroxysphinganine","Fatty amide","Monosaccharide","N-acyl-amine","Fatty acyl","Carboxamide group","Secondary carboxylic acid amide","Secondary alcohol","Polyol","Carboxylic acid derivative","Primary alcohol","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002963","name":"Phytoceramides","chemont_id":"CHEMONTID:0002963","description":"N-acylated 4-hydroxysphinganine."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:72030","annotations":["phytoceramide"]}],"predicted_chebi_terms":["fatty amide (CHEBI:29348)","monosaccharide (CHEBI:35381)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","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)","phytoceramide (CHEBI:31998)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amide (CHEBI:32988)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","sphingolipid (CHEBI:26739)","ceramide (CHEBI:17761)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","N-acyl-4-hydroxysphinganines (phytoceramides) (SP0203)","Fatty Acyls (FA)","Fatty amides (FA08)","Sphingolipids (SP)"]},"npclassifier":{"isglycoside":false,"class_results":["Ceramides"],"pathway_results":["Fatty acids"],"superclass_results":["Spingolipids"]}}