{"id":18527,"npaid":"NPA018527","original_name":"3-hydroxybenzyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetate","mol_formula":"C14H14O5","mol_weight":"262.2610","exact_mass":"262.0841","inchikey":"AWBGMZRVRSBJQZ-UHFFFAOYSA-N","smiles":"C1COC=C(C1=O)CC(=O)OCC2=CC(=CC=C2)O","cluster_id":1558,"node_id":1279,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H14O5/c15-12-3-1-2-10(6-12)8-19-14(17)7-11-9-18-5-4-13(11)16/h1-3,6,9,15H,4-5,7-8H2","m_plus_h":"263.0914","m_plus_na":"285.0733","origin_reference":{"doi":"10.1080/10286020903442020","pmid":20390738,"authors":"Wu, Hong-Hua; Tian, Li; Feng, Bao-Min; Li, Zhi-Feng; Zhang, Qi-Hui; Pei, Yue-Hu","title":"Three new compounds from the marine fungus Penicillium sp","journal":"Journal of Asian Natural Products Research","year":2010,"volume":"12","issue":"1","pages":"15-19"},"origin_organism":{"id":1725,"type":"Fungus","genus":"Penicillium","species":"sp. Y26-02","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020903442020","structure_smiles":"C1COC=C(C1=O)CC(=O)OCC2=CC(=CC=C2)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009134"}],"classyfire":{"class":{"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."},"smiles":"Oc1cccc(COC(=O)CC2=COCCC2=O)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=AWBGMZRVRSBJQZ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001097","name":"Benzyloxycarbonyls","chemont_id":"CHEMONTID:0001097","description":"Organic compounds containing a carbonyl group substituted with a benzyloxyl group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenoids","Benzyloxycarbonyls","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dihydropyranones","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyranones and derivatives","Pyrans","Vinylogous esters"],"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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.","substituents":["Benzyloxycarbonyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Dihydropyranone","Phenol","Vinylogous ester","Carboxylic acid ester","Ketone","Cyclic ketone","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Hydrocarbon derivative","Organooxygen compound","Organic oxygen compound","Organic oxide","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001097","name":"Benzyloxycarbonyls","chemont_id":"CHEMONTID:0001097","description":"Organic compounds containing a carbonyl group substituted with a benzyloxyl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001211","name":"Dihydropyranones","chemont_id":"CHEMONTID:0001211","description":"Compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyranone (CHEBI:37963)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","benzenes (CHEBI:22712)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Meromonoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}