{"id":18233,"npaid":"NPA018233","original_name":"3-nitroasterric acid","mol_formula":"C17H15NO10","mol_weight":"393.3040","exact_mass":"393.0696","inchikey":"LIOYDERPRTXVRL-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1)OC2=C(C=C(C(=C2C(=O)OC)[N+](=O)[O-])O)OC)C(=O)O)O","cluster_id":3018,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H15NO10/c1-7-4-8(19)12(16(21)22)10(5-7)28-15-11(26-2)6-9(20)14(18(24)25)13(15)17(23)27-3/h4-6,19-20H,1-3H3,(H,21,22)","m_plus_h":"394.0769","m_plus_na":"416.0588","origin_reference":{"doi":"10.1021/np500906k","pmid":25732560,"authors":"Figueroa, Luis; Jiménez, Carlos; Rodríguez, Jaime; Areche, Carlos; Chávez, Renato; Henríquez, Marlene; De La Cruz, Mercedes; Díaz, Caridad; Segade, Yuri; Vaca, Inmaculada","title":"3-nitroasterric acid derivatives from an Antarctic sponge-derived Pseudogymnoascus sp. fungus","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"4","pages":"919-923"},"origin_organism":{"id":3159,"type":"Fungus","genus":"Pseudogymnoascus","species":"sp.","taxon":{"id":1314,"name":"Pseudogymnoascus","rank":"genus","taxon_db":"mycobank","external_id":"4436","ncbi_id":78156,"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":1306,"name":"Ascomycetes","rank":"class","taxon_db":"mycobank","external_id":"90028","ncbi_id":null},{"id":1310,"name":"Myxotrichaceae","rank":"family","taxon_db":"mycobank","external_id":"81054","ncbi_id":37240}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500906k","structure_smiles":"CC1=CC(=C(C(=C1)OC2=C(C=C(C(=C2C(=O)OC)[N+](=O)[O-])O)OC)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013857"}],"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":"COC(=O)c1c(Oc2cc(C)cc(O)c2C(O)=O)c(OC)cc(O)c1[N+]([O-])=O","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=LIOYDERPRTXVRL-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","Allyl-type 1,3-dipolar organic compounds","Aniline and substituted anilines","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","C-nitro compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","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","Methoxyanilines","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Methyl esters","Nitroaromatic compounds","Nitrobenzenes","Nitrobenzoic acids and derivatives","Nitrophenols","Nitrophenyl ethers","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Phenols","Phenoxy compounds","Propargyl-type 1,3-dipolar organic compounds","Salicylic acid and derivatives","Salicylic acids","Toluenes","Vinylogous acids","m-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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["nitrobenzoic acid (CHEBI:25553)","benzoate ester (CHEBI:36054)","methoxybenzoic acid (CHEBI:25238)","aromatic ether (CHEBI:35618)","nitrobenzenes (CHEBI:48109)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","hydroxybenzoic acid (CHEBI:24676)","benzoic acids (CHEBI:22723)","substituted aniline (CHEBI:48975)","carbonyl compound (CHEBI:36586)","hydroxytoluene (CHEBI:24751)","aromatic compound (CHEBI:33655)","benzenes (CHEBI:22712)","toluenes (CHEBI:27024)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","dipolar compound (CHEBI:51151)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","anilines (CHEBI:22562)","nitro compound (CHEBI:35715)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}