{"id":1746,"npaid":"NPA001746","original_name":"Monaspilosin","mol_formula":"C16H16O3","mol_weight":"256.3010","exact_mass":"256.1099","inchikey":"LEHFWRIESDDBMM-UHFFFAOYSA-N","smiles":"C1=CC=C(C=C1)CC(=O)OCCC2=CC=C(C=C2)O","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H16O3/c17-15-8-6-13(7-9-15)10-11-19-16(18)12-14-4-2-1-3-5-14/h1-9,17H,10-12H2","m_plus_h":"257.1172","m_plus_na":"279.0991","origin_reference":{"doi":"10.1248/cpb.56.394","pmid":18310957,"authors":"Cheng, Ming-Jen; Wu, Ming-Der; Chen, Ih-Sheng; Yuan, Gwo-Fang","title":"Secondary metabolites from the mycelia of the fungus Monascus pilosus BCRC 38072","journal":"Chemical and Pharmaceutical Bulletin","year":2008,"volume":"56","issue":"3","pages":"394-397"},"origin_organism":{"id":1248,"type":"Fungus","genus":"Monascus","species":"pilosus BCRC 38072","taxon":{"id":1254,"name":"Monascus","rank":"genus","taxon_db":"mycobank","external_id":"3247","ncbi_id":5097,"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":1252,"name":"Monascaceae","rank":"family","taxon_db":"mycobank","external_id":"81018","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1248/cpb.56.394","structure_smiles":"C1=CC=C(C=C1)CC(=O)OCCC2=CC=C(C=C2)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007627"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"OC1=CC=C(CCOC(=O)CC2=CC=CC=C2)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=LEHFWRIESDDBMM-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000139","name":"Tyrosols and derivatives","chemont_id":"CHEMONTID:0000139","description":"Compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","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 oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Tyrosols and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.","substituents":["Tyrosol derivative","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Carboxylic acid ester","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000139","name":"Tyrosols and derivatives","chemont_id":"CHEMONTID:0000139","description":"Compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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":["phenols (CHEBI:33853)","benzenes (CHEBI:22712)","carboxylic ester (CHEBI:33308)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","alcohol (CHEBI:30879)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phenylethanoids"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Phenylethanoids (C6-C2)"]}}