{"id":11245,"npaid":"NPA011245","original_name":"Aspergillusic acid","mol_formula":"C13H12O3","mol_weight":"216.2360","exact_mass":"216.0786","inchikey":"BZUCIVANDDTNAW-UHFFFAOYSA-N","smiles":"CC(=C)C#CC1=C(C=CC(=C1)C(=O)O)OC","cluster_id":553,"node_id":494,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H12O3/c1-9(2)4-5-10-8-11(13(14)15)6-7-12(10)16-3/h6-8H,1H2,2-3H3,(H,14,15)","m_plus_h":"217.0859","m_plus_na":"239.0678","origin_reference":{"doi":"10.1021/np500324b","pmid":25375978,"authors":"Rukachaisirikul, Vatcharin; Rungsaiwattana, Nachamon; Klaiklay, Saranyoo; Phongpaichit, Souwalak; Borwornwiriyapan, Kawitsara; Sakayaroj, Jariya","title":"γ-butyrolactone, cytochalasin, cyclic carbonate, eutypinic acid, and phenalenone derivatives from the soil fungus Aspergillus sp. PSU-RSPG185","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"11","pages":"2375-2382"},"origin_organism":{"id":1837,"type":"Fungus","genus":"Aspergillus","species":"sp. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzoic acids (CHEBI:22723)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","carbonyl compound (CHEBI:36586)","aromatic ether (CHEBI:35618)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","methoxybenzoic acid (CHEBI:25238)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Irregular monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}