{"id":7994,"npaid":"NPA007994","original_name":"(4-Hydroxy-3,5-dinitrophenyl)acetic acid","mol_formula":"C8H6N2O7","mol_weight":"242.1430","exact_mass":"242.0175","inchikey":"MLVYQQLUGFSXQH-UHFFFAOYSA-N","smiles":"C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)O","cluster_id":2373,"node_id":1869,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)","m_plus_h":"243.0248","m_plus_na":"265.0067","origin_reference":{"doi":"10.1038/ja.2007.38","pmid":17551208,"authors":"Al-Zereini, Wael; Schuhmann, Imelda; Laatsch, Hartmut; Helmke, Elisabeth; Anke, Heidrun","title":"New Aromatic Nitro Compounds from Salegentibacter sp. T436, an Arctic Sea Ice Bacterium: Taxonomy, Fermentation, Isolation and Biological Activities","journal":"Journal of Antibiotics","year":2007,"volume":"60","issue":"5","pages":"301-308"},"origin_organism":{"id":3092,"type":"Bacterium","genus":"Salegentibacter","species":"sp. T436","taxon":{"id":343,"name":"Salegentibacter","rank":"genus","taxon_db":"lpsn","external_id":"516535","ncbi_id":143222,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":335,"name":"Flavobacteriia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":117743},{"id":336,"name":"Flavobacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":200644},{"id":337,"name":"Flavobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49546}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2007.38","structure_smiles":"C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007091"}],"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":"OC(=O)CC1=CC(=C(O)C(=C1)[N+]([O-])=O)[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=MLVYQQLUGFSXQH-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000141","name":"Nitrophenols","chemont_id":"CHEMONTID:0000141","description":"Compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms."},"ancestors":["Allyl-type 1,3-dipolar organic compounds","Benzene and substituted derivatives","Benzenoids","C-nitro compounds","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dinitrophenols","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Nitroaromatic compounds","Nitrobenzenes","Nitrophenols","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","Phenols","Propargyl-type 1,3-dipolar organic compounds"],"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 dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.","substituents":["Dinitrophenol","Nitrobenzene","Nitroaromatic compound","Monocyclic benzene moiety","C-nitro compound","Organic nitro compound","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Organic oxoazanium","Allyl-type 1,3-dipolar organic compound","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Organopnictogen compound","Organonitrogen compound","Organooxygen compound","Organic nitrogen compound","Carbonyl group","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004505","name":"Dinitrophenols","chemont_id":"CHEMONTID:0004505","description":"Organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000036","name":"Nitrobenzenes","chemont_id":"CHEMONTID:0000036","description":"Compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004612","name":"Nitroaromatic compounds","chemont_id":"CHEMONTID:0004612","description":"C-nitro compounds where the nitro group is C-substituted with an aromatic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001508","name":"Organic oxoazanium compounds","chemont_id":"CHEMONTID:0001508","description":"Organic compounds comprising the oxoazanium cation, with the formula N+=O."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":["nitrobenzenes (CHEBI:48109)","aromatic compound (CHEBI:33655)","dipolar compound (CHEBI:51151)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dinitrophenol (CHEBI:39352)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","nitro compound (CHEBI:35715)","oxygen molecular entity (CHEBI:25806)","phenols (CHEBI:33853)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}