{"id":17422,"npaid":"NPA017422","original_name":"1,2-diacetylsphingosine","mol_formula":"C22H43NO4","mol_weight":"385.5890","exact_mass":"385.3192","inchikey":"IJUQYYAQRYPAMG-FCHUYYIVSA-N","smiles":"CCCCCCCCCCCCCCC[C@H]([C@H](COC(=O)C)NC(=O)C)O","cluster_id":5852,"node_id":15,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)21(23-19(2)24)18-27-20(3)25/h21-22,26H,4-18H2,1-3H3,(H,23,24)/t21-,22+/m0/s1","m_plus_h":"386.3265","m_plus_na":"408.3084","origin_reference":{"doi":"10.1016/j.tet.2013.07.068","pmid":null,"authors":"Choi, Jae-Hoon; Yoshida, Miyuki; Suzuki, Tomohiro; Harada, Etsuko; Kawade, Mitsuo; Yazawa, Kazunaga; Nishimoto, Sogo; Hirai, Hirofumi; Kawagishi, Hirokazu","title":"A novel sphingosine with osteoclast-forming suppressing activity, from the edible mushroom Grifola gargal","journal":"Tetrahedron","year":2013,"volume":"69","issue":"40","pages":"8609-8611"},"origin_organism":{"id":3146,"type":"Fungus","genus":"Grifola","species":"gargal","taxon":{"id":1522,"name":"Grifola","rank":"genus","taxon_db":"mycobank","external_id":"17697","ncbi_id":5626,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tet.2013.07.068","structure_smiles":"CCCCCCCCCCCCCCC[C@H]([C@H](COC(=O)C)NC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0178224"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(C)=O)NC(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=IJUQYYAQRYPAMG-FCHUYYIVSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001093","name":"Carboxylic acid derivatives","chemont_id":"CHEMONTID:0001093","description":"Derivatives of carboxylic acid."},"ancestors":["Acetamides","Alcohols and polyols","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Secondary alcohols","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.","substituents":["Acetamide","Secondary carboxylic acid amide","Secondary alcohol","Carboxylic acid ester","Monocarboxylic acid or derivatives","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000475","name":"Carboxylic acid amides","chemont_id":"CHEMONTID:0000475","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon atom is linked to a nitrogen atom (substituted or not). The general formula of the carboxylic acid amide is R1C(=O)N(R2)R3 (R1,R2,R3=H, alkyl, aryl)."}],"alternative_parents":[{"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/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/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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetamides (CHEBI:22160)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Ceramides"],"pathway_results":["Fatty acids"],"superclass_results":["Spingolipids"]}}