{"id":9063,"npaid":"NPA009063","original_name":"Xylarenal A","mol_formula":"C25H38O4","mol_weight":"402.5750","exact_mass":"402.2770","inchikey":"STMJKOIBKJGTDP-MLNLTJHKSA-N","smiles":"CCCCCCCCCC(=O)O[C@H]1CC[C@H]([C@]2(C1=CC(=O)[C@H](C2)C(=C)C=O)C)C","cluster_id":3799,"node_id":2850,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H38O4/c1-5-6-7-8-9-10-11-12-24(28)29-23-14-13-19(3)25(4)16-20(18(2)17-26)22(27)15-21(23)25/h15,17,19-20,23H,2,5-14,16H2,1,3-4H3/t19-,20-,23+,25+/m1/s1","m_plus_h":"403.2843","m_plus_na":"425.2662","origin_reference":{"doi":"10.1021/jo011054","pmid":12098324,"authors":"Smith, Cameron J.; Morin, Nancy R.; Bills, Gerald F.; Dombrowski, Anne W.; Salituro, Gino M.; Smith, Scott K.; Zhao, Annie; MacNeil, Douglas J.","title":"Novel sesquiterpenoids from the fermentation of Xylaria persicaria are selective ligands for the NPY Y5 receptor","journal":"Journal of Organic Chemistry","year":2002,"volume":"67","issue":"14","pages":"5001-5004"},"origin_organism":{"id":3780,"type":"Fungus","genus":"Xylaria","species":"persicaria","taxon":{"id":1016,"name":"Xylaria","rank":"genus","taxon_db":"mycobank","external_id":"5832","ncbi_id":37991,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":["10.1021/jo0502450"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jo011054","structure_smiles":"CCCCCCCCCC(=O)O[C@H]1CC[C@H]([C@]2(C1=CC(=O)[C@H](C2)C(=C)C=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004216"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CCCCCCCCCC(=O)O[C@H]1CC[C@@H](C)[C@]2(C)C[C@H](C(=C)C=O)C(=O)C=C12","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=STMJKOIBKJGTDP-MLNLTJHKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Aldehydes","Alpha,beta-unsaturated aldehydes","Alpha,beta-unsaturated carbonyl compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Enals","Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquiterpenoids"],"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 eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.","substituents":["Eremophilane sesquiterpenoid","Cyclohexenone","Fatty acid ester","Fatty acyl","Alpha,beta-unsaturated aldehyde","Enal","Carboxylic acid ester","Cyclic ketone","Ketone","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Hydrocarbon derivative","Organic oxide","Aldehyde","Carbonyl group","Organic oxygen compound","Organooxygen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003655","name":"Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids","chemont_id":"CHEMONTID:0003655","description":"Sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002436","name":"Enals","chemont_id":"CHEMONTID:0002436","description":"An alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position."},{"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/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/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty acid ester (CHEBI:35748)","cyclohexenones (CHEBI:48953)","enal (CHEBI:51688)","carboxylic ester (CHEBI:33308)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","alpha,beta-unsaturated aldehyde (CHEBI:51718)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","C15 isoprenoids (sesquiterpenes) (PR0103)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Eremophilane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}