{"id":10301,"npaid":"NPA010301","original_name":"Brasilamide E","mol_formula":"C15H19NO2","mol_weight":"245.3220","exact_mass":"245.1416","inchikey":"TWULTRQJGUTHML-YRNVUSSQSA-N","smiles":"C/C(=C\\C1=CC(=CO1)C2CCC(=C)CC2)/C(=O)N","cluster_id":1615,"node_id":1324,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H19NO2/c1-10-3-5-12(6-4-10)13-8-14(18-9-13)7-11(2)15(16)17/h7-9,12H,1,3-6H2,2H3,(H2,16,17)/b11-7+","m_plus_h":"246.1489","m_plus_na":"268.1308","origin_reference":{"doi":"10.1021/np5009569","pmid":25760674,"authors":"Liu, Ling; Chen, Xiaoyan; Li, Dong; Zhang, Yang; Li, Li; Guo, Liangdong; Cao, Ya; Che, Yongsheng","title":"Bisabolane sesquiterpenoids from the plant endophytic fungus Paraconiothyrium brasiliense","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"4","pages":"746-753"},"origin_organism":{"id":264,"type":"Fungus","genus":"Paraconiothyrium","species":"brasiliense","taxon":{"id":715,"name":"Paraconiothyrium","rank":"genus","taxon_db":"mycobank","external_id":"500080","ncbi_id":300251,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":713,"name":"Didymosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"80702","ncbi_id":221678}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np5009569","structure_smiles":"C/C(=C\\C1=CC(=CO1)C2CCC(=C)CC2)/C(=O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013879"}],"classyfire":{"class":{"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."},"smiles":"C\\C(=C/C1=CC(=CO1)C1CCC(=C)CC1)C(N)=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=TWULTRQJGUTHML-YRNVUSSQSA-N","subclass":null,"ancestors":["Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Primary carboxylic acid 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 heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.","substituents":["Heteroaromatic compound","Furan","Primary carboxylic acid amide","Carboxamide group","Oxacycle","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aromatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["furans (CHEBI:24129)","carboxamide (CHEBI:37622)","oxacycle (CHEBI:38104)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic aromatic compound (CHEBI:33659)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Bisabolane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}