{"id":1125,"npaid":"NPA001125","original_name":"N-butyl asterrate","mol_formula":"C21H24O8","mol_weight":"404.4150","exact_mass":"404.1471","inchikey":"AMBZQPZFNBPPTD-UHFFFAOYSA-N","smiles":"CCCCOC(=O)C1=C(C=C(C=C1OC2=C(C=C(C=C2C(=O)OC)O)OC)C)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H24O8/c1-5-6-7-28-21(25)18-15(23)8-12(2)9-16(18)29-19-14(20(24)27-4)10-13(22)11-17(19)26-3/h8-11,22-23H,5-7H2,1-4H3","m_plus_h":"405.1544","m_plus_na":"427.1363","origin_reference":{"doi":"10.1021/np8003003","pmid":18720971,"authors":"Li, Yan; Sun, Bingda; Liu, Shuchun; Jiang, Lihua; Liu, Xingzhong; Zhang, Hua; Che, Yongsheng","title":"Bioactive asterric acid derivatives from the antarctic ascomycete fungus Geomyces sp","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"9","pages":"1643-1646"},"origin_organism":{"id":875,"type":"Fungus","genus":"Geomyces","species":"sp.","taxon":{"id":1203,"name":"Geomyces","rank":"genus","taxon_db":"mycobank","external_id":"8323","ncbi_id":78589,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np8003003","structure_smiles":"CCCCOC(=O)C1=C(C=C(C=C1OC2=C(C=C(C=C2C(=O)OC)O)OC)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007953"}],"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":"CCCCOC(=O)C1=C(O)C=C(C)C=C1OC1=C(OC)C=C(O)C=C1C(=O)OC","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=AMBZQPZFNBPPTD-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cresols","Diarylethers","Dicarboxylic acids and derivatives","Diphenylethers","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","M-methoxybenzoic acids and derivatives","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Salicylic acid and derivatives","Toluenes","Vinylogous acids","m-Hydroxybenzoic acid esters","o-Hydroxybenzoic acid 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.","substituents":["Diphenylether","M-hydroxybenzoic acid ester","O-hydroxybenzoic acid ester","Diaryl ether","M-methoxybenzoic acid or derivatives","Benzoate ester","Methoxyphenol","Salicylic acid or derivatives","Benzoic acid or derivatives","Phenoxy compound","Anisole","Benzoyl","Methoxybenzene","M-cresol","Phenol ether","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Toluene","Phenol","Vinylogous acid","Methyl ester","Carboxylic acid ester","Ether","Carboxylic acid derivative","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organic oxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004155","name":"Diphenylethers","chemont_id":"CHEMONTID:0004155","description":"Aromatic compounds containing two benzene rings linked to each other through an ether group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004700","name":"o-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004700","description":"Benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004699","name":"m-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004699","description":"Benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002463","name":"Diarylethers","chemont_id":"CHEMONTID:0002463","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta 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compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"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/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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoate ester (CHEBI:36054)","aromatic ether (CHEBI:35618)","methoxybenzoic acid (CHEBI:25238)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","hydroxytoluene (CHEBI:24751)","toluenes (CHEBI:27024)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","hydroxybenzoic acid (CHEBI:24676)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fungal DPEs"],"pathway_results":["Polyketides"],"superclass_results":["Diphenyl ethers (DPEs)"]}}