{"id":21486,"npaid":"NPA021486","original_name":"Emericelloxide","mol_formula":"C21H26O3","mol_weight":"326.4360","exact_mass":"326.1882","inchikey":"UCRMMVOOLKOJII-UHFFFAOYSA-N","smiles":"CCCCCC(=O)C12C=CC3=C(C=CC(=C3C1O2)O)CC=C(C)C","cluster_id":6667,"node_id":4624,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H26O3/c1-4-5-6-7-18(23)21-13-12-16-15(9-8-14(2)3)10-11-17(22)19(16)20(21)24-21/h8,10-13,20,22H,4-7,9H2,1-3H3","m_plus_h":"327.1955","m_plus_na":"349.1774","origin_reference":{"doi":"10.1038/ja.2015.85","pmid":26306816,"authors":"Saito, Tetsuya; Itabashi, Takeshi; Wakana, Daigo; Takeda, Hisashi; Yaguchi, Takashi; Kawai, Ken-Ichi; Hosoe, Tomoo","title":"Isolation and structure elucidation of new phthalide and phthalane derivatives, isolated as antimicrobial agents from Emericella sp. IFM57991","journal":"Journal of Antibiotics","year":2016,"volume":"69","issue":"2","pages":"89-96"},"origin_organism":{"id":6644,"type":"Fungus","genus":"Emericella","species":"sp. 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These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.","substituents":["Naphthalene","1-hydroxy-2-unsubstituted benzenoid","Ketone","Oxacycle","Organoheterocyclic compound","Ether","Oxirane","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"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/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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthalenes (CHEBI:25477)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}