{"id":1516,"npaid":"NPA001516","original_name":"Tryptoquialanine A","mol_formula":"C27H26N4O7","mol_weight":"518.5260","exact_mass":"518.1801","inchikey":"NWBIHDXUFYUNGB-LROXJONJSA-N","smiles":"C[C@@H](C1=NC2=CC=CC=C2C(=O)N1[C@@H]3C[C@]4([C@H]5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C","cluster_id":394,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H26N4O7/c1-14(37-15(2)32)21-28-18-11-7-5-9-16(18)22(33)29(21)20-13-27(38-23(20)34)17-10-6-8-12-19(17)30-24(27)31(36)26(3,4)25(30)35/h5-12,14,20,24,36H,13H2,1-4H3/t14-,20+,24-,27-/m0/s1","m_plus_h":"519.1874","m_plus_na":"541.1693","origin_reference":{"doi":"10.1021/jf020398d","pmid":12381117,"authors":"Ariza MR; Larsen TO; Peterson BO; Duus JO; Barrero AF","title":"Penicillium digitatum metabolites on synthetic media and citrus fruits.","journal":"Journal of Agricultural and Food Chemistry","year":2002,"volume":"50","issue":"22","pages":"6361-6365"},"origin_organism":{"id":1110,"type":"Fungus","genus":"Penicillium","species":"digitatum","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/jf020398d","structure_smiles":"C[C@@H](C1=NC2=CC=CC=C2C(=O)N1[C@@H]3C[C@]4([C@H]5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001142"},{"external_db_name":"npmrd","external_db_code":"NP0004372"}],"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":"C[C@H](OC(C)=O)C1=NC2=CC=CC=C2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1C1=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=NWBIHDXUFYUNGB-LROXJONJSA-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":["Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolidines","Benzenoids","Benzodiazines","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diazanaphthalenes","Diazines","Dicarboxylic acids and derivatives","Gamma butyrolactones","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazolidines","Imidazolidinones","Indoles and derivatives","Lactams","Lactones","N-organohydroxylamines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pyrimidines and pyrimidine derivatives","Pyrimidones","Quinazolines","Tertiary carboxylic acid amides","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as alpha amino acid esters. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["quinazolines (CHEBI:38530)","indoles (CHEBI:24828)","pyrimidone (CHEBI:38337)","benzenoid aromatic compound (CHEBI:33836)","dicarboxylic acid (CHEBI:35692)","gamma-lactone (CHEBI:37581)","imidazolidinone (CHEBI:55370)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","carboxylic ester (CHEBI:33308)","hydroxylamines (CHEBI:24709)","organonitrogen heterocyclic compound (CHEBI:38101)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","alpha-amino acid ester (CHEBI:46874)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azaarene (CHEBI:50893)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","organooxygen compound (CHEBI:36963)","lactone (CHEBI:25000)","imidazolidines (CHEBI:38261)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Quinazoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}