{"id":16706,"npaid":"NPA016706","original_name":"Nb-acetyltryptamine","mol_formula":"C12H14N2O","mol_weight":"202.2570","exact_mass":"202.1106","inchikey":"NVUGEQAEQJTCIX-UHFFFAOYSA-N","smiles":"CC(=O)NCCC1=CNC2=CC=CC=C21","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)","m_plus_h":"203.1179","m_plus_na":"225.0998","origin_reference":{"doi":"10.1007/bf03179925","pmid":12568352,"authors":"Li, Yong; Li, Xi feng; Kim, Dong soo; Choi, Hong dae; Son, Byeng wha","title":"Indolyl alkaloid derivatives, Nb-acetyltryptamine and oxaline from a marine-derived fungus","journal":"Archives of Pharmacal Research","year":2003,"volume":"26","issue":"1","pages":"21-23"},"origin_organism":{"id":2192,"type":"Bacterium","genus":"Archangium","species":"gephyra, strain Ar T205","taxon":{"id":172,"name":"Archangium","rank":"genus","taxon_db":"lpsn","external_id":"515166","ncbi_id":47,"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":"10.1007/bf03179925","structure_smiles":"CC(=O)NCCC1=CNC2=CC=CC=C21","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00000079440%1%MLS001250169-01!"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851993%NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide%1!CCMSLIB00000851995%NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012127393%Suspect related to NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide (predicted molecular formula SIRIUS: C12H12N2O2 / BUDDY: C12H12N2O2) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012127394%Suspect related to NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide (predicted molecular formula SIRIUS: C10H20N4O3 / BUDDY: C15H20N2O) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009967190%Suspect related to NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide (predicted molecular formula: C12H12N2O2) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009967191%Suspect related to NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide (predicted molecular formula: C10H20N4O3) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6)%4"},{"external_db_name":"npmrd","external_db_code":"NP0004531"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=NVUGEQAEQJTCIX-UHFFFAOYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"CC(O)=NCCC1=CNC2=CC=CC=C12","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=NVUGEQAEQJTCIX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},"ancestors":["3-alkylindoles","Azacyclic compounds","Benzenoids","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.","substituents":["3-alkylindole","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidic acid derivative","Carboximidic acid","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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/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":[{"source":"CHEBI","source_id":"CHEBI:55515","annotations":["acetamides"]}],"predicted_chebi_terms":["pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","dipolar compound (CHEBI:51151)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","indoles (CHEBI:24828)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple indole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}