{"id":4614,"npaid":"NPA004614","original_name":"Sphingofungin F","mol_formula":"C21H39NO6","mol_weight":"401.5440","exact_mass":"401.2777","inchikey":"KEACSJIKRANUJC-NZBAJYJFSA-N","smiles":"CCCCCCC(=O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@](C)(N)C(=O)O","cluster_id":249,"node_id":228,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H39NO6/c1-3-4-5-10-13-16(23)14-11-8-6-7-9-12-15-17(24)18(25)19(26)21(2,22)20(27)28/h12,15,17-19,24-26H,3-11,13-14,22H2,1-2H3,(H,27,28)/b15-12+/t17-,18+,19-,21-/m0/s1","m_plus_h":"402.2850","m_plus_na":"424.2669","origin_reference":{"doi":"10.7164/antibiotics.45.1692","pmid":1474000,"authors":"Horn, W S; Smith, J L; Bills, G F; Raghoobar, S L; Helms, G L; Kurtz, M B; Marrinan, J A; Frommer, B R; Thornton, R A; Mandala, S M","title":"Sphingofungins E and F: novel serinepalmitoyl transferase inhibitors from Paecilomyces variotii.","journal":"Journal of Antibiotics","year":1992,"volume":"45","issue":"10","pages":"1692-1696"},"origin_organism":{"id":171,"type":"Fungus","genus":"Paecilomyces","species":"variotii","taxon":{"id":1248,"name":"Paecilomyces","rank":"genus","taxon_db":"mycobank","external_id":"9196","ncbi_id":33202,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":["10.1021/ol020164f","10.1021/jo100183d","10.1021/acs.orglett.5b00475"],"reassignments":[{"reference_doi":"10.1021/acs.orglett.5b00475","structure_smiles":"CCCCCCC(=O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@](C)(N)C(=O)O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.7164/antibiotics.45.1692","structure_smiles":"CCCCCCC(=O)CCCCCC/C=C/C(C(C(C(C)(C(=O)O)N)O)O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.orglett.5b00475","structure_smiles":"CCCCCCC(=O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@](C)(N)C(=O)O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005082"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty 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saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["1,3-aminoalcohols","Alcohols and polyols","Alkanolamines","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Beta hydroxy acids and derivatives","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Keto fatty acids","Ketones","Lipids and lipid-like molecules","Long-chain fatty acids","Methyl-branched fatty acids","Monoalkylamines","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Primary amines","Secondary alcohols","Unsaturated fatty acids"],"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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.","substituents":["Long-chain fatty acid","Alpha-amino acid","Alpha-amino acid or derivatives","Amino fatty acid","Beta-hydroxy acid","Methyl-branched fatty acid","Branched fatty acid","Hydroxy fatty acid","Keto fatty acid","Unsaturated fatty acid","Hydroxy acid","1,3-aminoalcohol","Amino acid or derivatives","Amino acid","Secondary alcohol","Ketone","Polyol","Carboxylic acid","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organooxygen compound","Primary amine","Carbonyl group","Hydrocarbon derivative","Alcohol","Organic nitrogen compound","Amine","Organic oxide","Organic oxygen compound","Organonitrogen compound","Primary aliphatic amine","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002949","name":"Long-chain fatty acids","chemont_id":"CHEMONTID:0002949","description":"Fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002404","name":"Alpha amino acids","chemont_id":"CHEMONTID:0002404","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000409","name":"Keto fatty acids","chemont_id":"CHEMONTID:0000409","description":"Fatty acids containing a ketone group attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001852","name":"1,3-aminoalcohols","chemont_id":"CHEMONTID:0001852","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino 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/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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid (CHEBI:33704)","amino fatty acid (CHEBI:59650)","3-hydroxy carboxylic acid (CHEBI:61355)","hydroxy fatty acid (CHEBI:24654)","oxo fatty acid (CHEBI:59644)","methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","amino alcohol (CHEBI:22478)","ketone (CHEBI:17087)","amino acid (CHEBI:33709)","secondary alcohol (CHEBI:35681)","carboxylic acid (CHEBI:33575)","monocarboxylic acid (CHEBI:25384)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","long-chain fatty acid (CHEBI:15904)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","hydroxy carboxylic acid (CHEBI:24669)","branched-chain fatty acid (CHEBI:35819)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","primary amine (CHEBI:32877)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Amino fatty acids (FA0110)","Hydroxy fatty acids (FA0105)","Oxo fatty acids (FA0106)","Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Sphingoid bases"],"pathway_results":["Fatty acids"],"superclass_results":["Spingolipids"]}}