{"id":1416,"npaid":"NPA001416","original_name":"Penipanoid A","mol_formula":"C16H13N3O3","mol_weight":"295.2980","exact_mass":"295.0957","inchikey":"OLKCKDFOTMJWNW-UHFFFAOYSA-N","smiles":"C1=CC=C(C(=C1)C(=O)O)N2C(=NC=N2)CC3=CC=C(C=C3)O","cluster_id":926,"node_id":604,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-15-17-10-18-19(15)14-4-2-1-3-13(14)16(21)22/h1-8,10,20H,9H2,(H,21,22)","m_plus_h":"296.1030","m_plus_na":"318.0849","origin_reference":{"doi":"10.1021/np200037z","pmid":21495659,"authors":"Li, Chun-Shun; An, Chun-Yan; Li, Xiao-Ming; Gao, Shu-Shan; Cui, Chuan-Ming; Sun, Hao-Fen; Wang, Bin-Gui","title":"Triazole and dihydroimidazole alkaloids from the marine sediment-derived fungus Penicillium paneum SD-44","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"5","pages":"1331-1334"},"origin_organism":{"id":356,"type":"Fungus","genus":"Penicillium","species":"paneum SD-44","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200037z","structure_smiles":"C1=CC=C(C(=C1)C(=O)O)N2C(=NC=N2)CC3=CC=C(C=C3)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009938"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000436","name":"Azoles","chemont_id":"CHEMONTID:0000436","description":"Organic compounds comprising a five-member nitrogen heterocyclic ring containing at least one other non-carbon atom of either nitrogen, sulfur, or oxygen."},"smiles":"OC(=O)C1=CC=CC=C1N1N=CN=C1CC1=CC=C(O)C=C1","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=OLKCKDFOTMJWNW-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000099","name":"Triazoles","chemont_id":"CHEMONTID:0000099","description":"Compounds containing  a five-member aromatic ring of two carbon atoms and three nitrogen atoms."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Phenyl-1,2,4-triazoles","Phenyltriazoles","Triazoles","Vinylogous amides"],"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 phenyl-1,2,4-triazoles. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:68109","annotations":["phenols","benzoic acids","triazoles"]}],"predicted_chebi_terms":["benzoic acids (CHEBI:22723)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","carboxylic acid (CHEBI:33575)","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)","triazoles (CHEBI:35727)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","azole (CHEBI:68452)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}