{"id":17837,"npaid":"NPA017837","original_name":"Pityriacitrin","mol_formula":"C20H13N3O","mol_weight":"311.3440","exact_mass":"311.1059","inchikey":"BQTUGQOWZZUYIA-UHFFFAOYSA-N","smiles":"C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=O)C4=CNC5=CC=CC=C54","cluster_id":1362,"node_id":1145,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H13N3O/c24-20(15-11-22-16-7-3-1-6-13(15)16)19-18-14(9-10-21-19)12-5-2-4-8-17(12)23-18/h1-11,22-23H","m_plus_h":"312.1132","m_plus_na":"334.0951","origin_reference":{"doi":"10.1007/s00403-002-0294-2","pmid":12029500,"authors":"Mayser, Peter; Schäfer, Ute; Krämer, Hans-Joachim; Irlinger, Bernhard; Steglich, Wolfgang","title":"Pityriacitrin-an ultraviolet-absorbing indole alkaloid from the yeast Malassezia furfur","journal":"Archives of Dermatological Research","year":2002,"volume":"294","issue":"3","pages":"131-134"},"origin_organism":{"id":1528,"type":"Fungus","genus":"Malassezia","species":"furfur","taxon":{"id":1686,"name":"Malassezia","rank":"genus","taxon_db":"mycobank","external_id":"8831","ncbi_id":55193,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1684,"name":"Exobasidiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501484","ncbi_id":452283},{"id":1685,"name":"Malasseziales","rank":"order","taxon_db":"mycobank","external_id":"90629","ncbi_id":162474}]}},"syntheses":["10.1016/j.ejmech.2011.10.036"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/s00403-002-0294-2","structure_smiles":"C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C(=O)C4=CNC5=CC=CC=C54","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004187"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001140","name":"Harmala alkaloids","chemont_id":"CHEMONTID:0001140","description":"Compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole."},"smiles":"O=C(C1=CNC2=CC=CC=C12)C1=NC=CC2=C1NC1=CC=CC=C21","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=BQTUGQOWZZUYIA-UHFFFAOYSA-N","subclass":null,"ancestors":["Alkaloids and derivatives","Aryl ketones","Azacyclic compounds","Benzenoids","Beta carbolines","Carbonyl compounds","Chemical entities","Harmala alkaloids","Heteroaromatic compounds","Hydrocarbon derivatives","Indolecarboxylic acids and derivatives","Indoles","Indoles and derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Pyridoindoles","Pyrroles","Substituted pyrroles","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000279","name":"Alkaloids and derivatives","chemont_id":"CHEMONTID:0000279","description":"Naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus."},"description":"This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.","substituents":["Harman","Beta-carboline","Pyridoindole","Indolecarboxylic acid derivative","Indole","Indole or derivatives","Pyridine carboxylic acid or derivatives","Aryl ketone","Benzenoid","Substituted pyrrole","Pyridine","Heteroaromatic compound","Vinylogous amide","Pyrrole","Ketone","Azacycle","Organoheterocyclic compound","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001140","name":"Harmala alkaloids","chemont_id":"CHEMONTID:0001140","description":"Compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001914","name":"Beta carbolines","chemont_id":"CHEMONTID:0001914","description":"Compounds containing a 9H-pyrido[3,4-b]indole moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002013","name":"Indolecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002013","description":"Compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001322","name":"Pyridinecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001322","description":"Compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/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":["beta-carbolines (CHEBI:60834)","indolyl carboxylic acid (CHEBI:46867)","aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","indoles (CHEBI:24828)","aromatic ketone (CHEBI:76224)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","harmala alkaloid (CHEBI:61379)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridoindole (CHEBI:48888)","pyridines (CHEBI:26421)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)","nitrogen molecular entity (CHEBI:51143)","alkaloid (CHEBI:22315)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carboline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}