{"id":15473,"npaid":"NPA015473","original_name":"N-Acetyltryptophan","mol_formula":"C13H14N2O3","mol_weight":"246.2660","exact_mass":"246.1004","inchikey":"DZTHIGRZJZPRDV-UHFFFAOYSA-N","smiles":"CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)","m_plus_h":"247.1077","m_plus_na":"269.0896","origin_reference":{"doi":"10.1016/s0378-1097(02)01065-0","pmid":12480104,"authors":"Gebhardt, Klaus; Schimana, Judith; Müller, Johannes; Fiedler, Hans-Peter; Kallenborn, Helmut G; Holzenkämpfer, Meike; Krastel, Philipp; Zeeck, Axel; Vater, Joachim; Höltzel, Alexandra; Schmid, Dietmar G; Rheinheimer, Joachim; Dettner, Konrad","title":"Screening for biologically active metabolites with endosymbiotic bacilli isolated from arthropods","journal":"FEMS Microbiology Letters","year":2002,"volume":"217","issue":"2","pages":"199"},"origin_organism":{"id":4976,"type":"Bacterium","genus":"Bacillus","species":"pumilus LU 2644","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0378-1097(02)01065-0","structure_smiles":"CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001679"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691919%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000079495%3%MLS000686793-01!"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000085696%1%MLS001066362-01!N-Acetyl-D-tryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000577920%1%N-ACETYL-D-TRYPTOPHAN"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000578154%1%N-ACETYL-D-TRYPTOPHAN"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684731%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684732%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684733%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684844%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684845%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684846%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004684847%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691913%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691914%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691915%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691916%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691917%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691920%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004691921%3%N-acetyltryptophan"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000848575%NCGC00180645-03!2-acetamido-3-(1H-indol-3-yl)propanoic 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eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006116379%DL-N-Acetyltryptophan - 30.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006116381%DL-N-Acetyltryptophan - 30.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126360%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C11H11NO3 / BUDDY: C11H11NO3) with delta m/z -41.027 (putative explanation: Gln->Ser substitution; atomic difference: -2C,-3H,-1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126361%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C11H13NO4 / BUDDY: C11H13NO4) with delta m/z -23.015 (putative explanation: His->Asn substitution|Trp->Tyr substitution; atomic difference: -2C,-1H,-1N,1O|-2C,-1H,-1N,1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126362%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C12H22N2O3S / BUDDY: C15H18N2O3) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126363%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C9H18N5O3S / BUDDY: C14H16N2O4) with delta m/z 30.011 (putative explanation: Ala->Thr substitution|Gly->Ser substitution|desmethylation + reduction of sulfoxide|formaldehyde induced modifications|hydroxymethyl; atomic difference: 1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126364%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C16H20N2O3 / BUDDY: C16H20N2O3) 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":"CCMSLIB00012126365%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C15H21N3O3 / BUDDY: C15H21N3O3) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126366%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C15H17N3O5 / BUDDY: C15H17N3O5) with delta m/z 73.016 (putative explanation: unspecified; atomic difference: 2C,3H,1N,2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126367%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C19H26N2O3 / BUDDY: C19H26N2O3) with delta m/z 84.094 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126368%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C20H20N2O4 / BUDDY: C20H20N2O4) with delta m/z 106.041 (putative explanation: Gly->Tyr substitution|o-toluene; atomic difference: 7C,6H,1O|7C,6H,1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012126369%Suspect related to N-ACETYLTRYPTOPHAN (predicted molecular formula SIRIUS: C21H30N2O3 / BUDDY: C21H30N2O3) with delta m/z 112.125 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0004446"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=DZTHIGRZJZPRDV-UHFFFAOYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CC(=O)NC(CC1=CNC2=CC=CC=C12)C(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=DZTHIGRZJZPRDV-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["3-alkylindoles","Acetamides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl 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These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.","substituents":["N-acyl-alpha-amino acid","Indolyl carboxylic acid derivative","3-alkylindole","Indole","Indole or derivatives","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","Acetamide","Carboxamide group","Secondary carboxylic acid amide","Monocarboxylic acid or derivatives","Carboxylic acid","Azacycle","Organoheterocyclic compound","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001290","name":"Indolyl carboxylic acids and derivatives","chemont_id":"CHEMONTID:0001290","description":"Compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring."},{"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."},{"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/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/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. 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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 heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:70976","annotations":["N-acetyl-amino acid","tryptophan derivative"]}],"predicted_chebi_terms":["indolyl carboxylic acid (CHEBI:46867)","indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","acetamides (CHEBI:22160)","carboxamide (CHEBI:37622)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}