{"id":14462,"npaid":"NPA014462","original_name":"Aurachin P","mol_formula":"C25H33NO4","mol_weight":"411.5420","exact_mass":"411.2410","inchikey":"MIQSPYRWRFLNMZ-KMRJWCEASA-N","smiles":"[H][C@]1(OC2=C([C@@H]1O)C1=CC=CC=C1N(=O)=C2C)[C@@](C)(O)CC\\C=C(/C)CCC=C(C)C","cluster_id":3013,"node_id":2306,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H33NO4/c1-16(2)10-8-11-17(3)12-9-15-25(5,28)24-22(27)21-19-13-6-7-14-20(19)26(29)18(4)23(21)30-24/h6-7,10,12-14,22,24,27-28H,8-9,11,15H2,1-5H3/b17-12+/t22-,24+,25-/m0/s1","m_plus_h":"412.2483","m_plus_na":"434.2302","origin_reference":{"doi":"10.1021/np800325z","pmid":18986196,"authors":"Hoefle, Gerhard; Irschik, Herbert","title":"Isolation and biosynthesis of aurachin P and 5-nitroresorcinol from Stigmatella erecta","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"11","pages":"1946-1948"},"origin_organism":{"id":2923,"type":"Bacterium","genus":"Stigmatella","species":"erecta strain Pd e32","taxon":{"id":176,"name":"Stigmatella","rank":"genus","taxon_db":"lpsn","external_id":"516680","ncbi_id":40,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":170,"name":"Archangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":39}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np800325z","structure_smiles":"[H][C@]1(OC2=C([C@@H]1O)C1=CC=CC=C1N(=O)=C2C)[C@@](C)(O)CC\\C=C(/C)CCC=C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008077"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"[H]\\C(CC[C@](C)(O)[C@]1([H])OC2=C(C3=CC=CC=C3N(=O)=C2C)[C@]1([H])O)=C(\\C)CCC=C(C)C","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=MIQSPYRWRFLNMZ-KMRJWCEASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["4-quinolinemethanols","Alcohols and polyols","Alkyl aryl ethers","Azacyclic compounds","Benzenoids","Chemical entities","Dihydrofuranoquinolines","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Lipids and lipid-like molecules","Methylpyridines","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Prenol lipids","Pyridines and derivatives","Quinolines and derivatives","Secondary alcohols","Sesquiterpenoids","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as sesquiterpenoids. 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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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic heterotricyclic compound (CHEBI:26979)","quinolines (CHEBI:26513)","aromatic alcohol (CHEBI:33854)","methylpyridines (CHEBI:25340)","aromatic ether (CHEBI:35618)","benzenoid aromatic compound (CHEBI:33836)","tertiary alcohol (CHEBI:26878)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Quinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids","Anthranilic acid alkaloids"]}}