{"id":19355,"npaid":"NPA019355","original_name":"Cinnatriacetin A","mol_formula":"C23H20O5","mol_weight":"376.4080","exact_mass":"376.1311","inchikey":"UGVOYXYFLWZKOM-MJLPGFBBSA-N","smiles":"C1=CC(=CC=C1/C=C/C(=O)OCC#CC#CC#CC/C=C\\CCCC(=O)O)O","cluster_id":6245,"node_id":4342,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15+","m_plus_h":"377.1384","m_plus_na":"399.1203","origin_reference":{"doi":"10.7164/antibiotics.52.578","pmid":10470684,"authors":"TSUGE, NOBUAKI; MORI, TOSHIYA; HAMANO, TAKUYA; TANAKA, HISASHI; SHIN-YA, KAZUO; SETO, HARUO","title":"Cinnatriacetins A and B, New Antibacterial Triacetylene Derivatives from the Fruiting Bodies of Fistulina hepatica","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"6","pages":"578-581"},"origin_organism":{"id":4953,"type":"Fungus","genus":"Fistulina","species":"hepatica","taxon":{"id":1462,"name":"Fistulina","rank":"genus","taxon_db":"mycobank","external_id":"17591","ncbi_id":40456,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1461,"name":"Fistulinaceae","rank":"family","taxon_db":"mycobank","external_id":"80774","ncbi_id":40455}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.52.578","structure_smiles":"C1=CC(=CC=C1/C=C/C(=O)OCC#CC#CC#CC/C=C\\CCCC(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0001755"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000476","name":"Cinnamic acids and derivatives","chemont_id":"CHEMONTID:0000476","description":"Organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid."},"smiles":"OC(=O)CCC\\C=C/CC#CC#CC#CCOC(=O)\\C=C\\C1=CC=C(O)C=C1","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=UGVOYXYFLWZKOM-MJLPGFBBSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001391","name":"Hydroxycinnamic acids and derivatives","chemont_id":"CHEMONTID:0001391","description":"Compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cinnamic acid esters","Cinnamic acids and derivatives","Coumaric acid esters","Coumaric acids and derivatives","Dicarboxylic acids and derivatives","Enoate esters","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Hydroxycinnamic acid esters","Hydroxycinnamic acids and derivatives","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylpropanoids and polyketides","Styrenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.","substituents":["Coumaric acid ester","Coumaric acid or derivatives","Cinnamic acid ester","Styrene","1-hydroxy-2-unsubstituted benzenoid","Fatty acid ester","Phenol","Monocyclic benzene moiety","Dicarboxylic acid or derivatives","Fatty acyl","Benzenoid","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester","Carboxylic acid","Carboxylic acid derivative","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000465","name":"Coumaric acid esters","chemont_id":"CHEMONTID:0000465","description":"Aromatic compounds containing an ester derivative of coumaric acid."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003002","name":"Hydroxycinnamic acid esters","chemont_id":"CHEMONTID:0003002","description":"Ester derivatives of hydroxycinnamic acids."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000059","name":"Coumaric acids and derivatives","chemont_id":"CHEMONTID:0000059","description":"Aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003480","name":"Cinnamic acid esters","chemont_id":"CHEMONTID:0003480","description":"Compound containing an ester derivative of cinnamic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxycinnamic acid (CHEBI:24689)","cinnamate ester (CHEBI:36087)","styrenes (CHEBI:26799)","fatty acid ester (CHEBI:35748)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","olefinic compound (CHEBI:78840)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","lipid (CHEBI:18059)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Fatty acids"],"superclass_results":[]}}