{"id":620,"npaid":"NPA000620","original_name":"Auriculamide","mol_formula":"C17H24ClNO4","mol_weight":"341.8350","exact_mass":"341.1394","inchikey":"GQUNWFSEBZMTLB-NKFCBESUSA-N","smiles":"CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)O)Cl)C(=O)CC)O","cluster_id":458,"node_id":413,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H24ClNO4/c1-4-10(3)16(22)17(23)19-13(14(20)5-2)9-11-6-7-15(21)12(18)8-11/h6-8,10,13,16,21-22H,4-5,9H2,1-3H3,(H,19,23)/t10-,13-,16-/m0/s1","m_plus_h":"342.1467","m_plus_na":"364.1286","origin_reference":{"doi":"10.1002/ejoc.201500181","pmid":null,"authors":"Schieferdecker, Sebastian; Domin, Nicole; Hoffmeier, Christine; Bryant, Donald A.; Roth, Martin; Nett, Markus","title":"Structure and absolute configuration of auriculamide, a natural product from the predatory bacterium herpetosiphon aurantiacus","journal":"Journal of Organic Chemistry","year":2015,"volume":"2015","issue":"14","pages":"3057-3062"},"origin_organism":{"id":516,"type":"Bacterium","genus":"Herpetosiphon","species":"aurantiacus","taxon":{"id":521,"name":"Herpetosiphon","rank":"genus","taxon_db":"lpsn","external_id":"515798","ncbi_id":64,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":514,"name":"Chloroflexi","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":200795},{"id":515,"name":"Chloroflexia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":32061},{"id":519,"name":"Herpetosiphonales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":189772},{"id":520,"name":"Herpetosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":189773}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ejoc.201500181","structure_smiles":"CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)O)Cl)C(=O)CC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001521"},{"external_db_name":"npmrd","external_db_code":"NP0297941"}],"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":"[H][C@](C)(CC)[C@]([H])(O)C(O)=N[C@@]([H])(CC1=CC(Cl)=C(O)C=C1)C(=O)CC","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=GQUNWFSEBZMTLB-NKFCBESUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000186","name":"Phenethylamines","chemont_id":"CHEMONTID:0000186","description":"Compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Amphetamines and derivatives","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Chlorobenzenes","Chlorophenols","Halobenzenes","Halophenols","Hydrocarbon derivatives","Ketones","O-chlorophenols","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenethylamines","Phenols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols"],"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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.","substituents":["Amphetamine or derivatives","2-chlorophenol","2-halophenol","1-hydroxy-2-unsubstituted benzenoid","Phenol","Halobenzene","Chlorobenzene","Aryl halide","Aryl chloride","Secondary alcohol","Ketone","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Carbonyl group","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002771","name":"O-chlorophenols","chemont_id":"CHEMONTID:0002771","description":"Chlorophenols carrying a iodine at the C2 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/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/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine 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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monochlorophenol (CHEBI:38857)","organochlorine compound (CHEBI:36683)","phenols (CHEBI:33853)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","dipolar compound (CHEBI:51151)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","amphetamines (CHEBI:35338)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","benzenes (CHEBI:22712)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":[]}}