{"id":5234,"npaid":"NPA005234","original_name":"Chromopyrrolic acid","mol_formula":"C22H15N3O4","mol_weight":"385.3790","exact_mass":"385.1063","inchikey":"FZDVNXHYGMEEDT-UHFFFAOYSA-N","smiles":"C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3C4=CNC5=CC=CC=C54)C(=O)O)C(=O)O","cluster_id":2601,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)","m_plus_h":"386.1136","m_plus_na":"408.0955","origin_reference":{"doi":"10.1271/bbb.57.775","pmid":null,"authors":"Hoshino, Tsutomu; Kojima, Yoshihiro; Hayashi, Toru; Uchiyama, Takeo; Kaneko, Kimiyoshi","title":"A new metabolite of tryptophan, chromopyrrolic acid, produced by Chromobacterium violaceum","journal":"Bioscience Biotechnology and Biochemistry","year":1993,"volume":"57","issue":"5","pages":"775-781"},"origin_organism":{"id":2608,"type":"Bacterium","genus":"Chromobacterium","species":"violaceum","taxon":{"id":75,"name":"Chromobacterium","rank":"genus","taxon_db":"lpsn","external_id":"515365","ncbi_id":535,"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":50,"name":"Betaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28216},{"id":73,"name":"Neisseriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":206351},{"id":74,"name":"Chromobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1499392}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1271/bbb.57.775","structure_smiles":"C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3C4=CNC5=CC=CC=C54)C(=O)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0070062"}],"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":"OC(=O)C1=C(C2=CNC3=CC=CC=C23)C(=C(N1)C(O)=O)C1=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=FZDVNXHYGMEEDT-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":["Azacyclic compounds","Benzenoids","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrole 2-carboxylic acids","Pyrrole carboxylic acids","Pyrrole carboxylic acids and derivatives","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 indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole.","substituents":["Indole","Pyrrole-2-carboxylic acid","Pyrrole-2-carboxylic acid or derivatives","Dicarboxylic acid or derivatives","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","Carboxylic acid","Carboxylic acid derivative","Azacycle","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002557","name":"Pyrrole 2-carboxylic acids","chemont_id":"CHEMONTID:0002557","description":"Pyrrole carboxylic acids where the carboxyl group is attached at position C2."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/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. 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/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":["pyrroles (CHEBI:26455)","carboxylic acid (CHEBI:33575)","dicarboxylic acid (CHEBI:35692)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","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":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}