{"id":16816,"npaid":"NPA016816","original_name":"Oxalicine A","mol_formula":"C30H33NO6","mol_weight":"503.5950","exact_mass":"503.2308","inchikey":"HYMLFCZXNWRIQS-RZUCXZKQSA-N","smiles":"CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@H]([C@]26CCC(=O)OC6)C(=C)C)C","cluster_id":375,"node_id":339,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H33NO6/c1-17(2)20-9-11-28(4)23(29(20)12-10-24(32)35-16-29)8-7-18(3)30(28)26(33)25-22(37-30)14-21(36-27(25)34)19-6-5-13-31-15-19/h5-7,13-15,20,23,26,33H,1,8-12,16H2,2-4H3/t20-,23-,26-,28+,29+,30+/m0/s1","m_plus_h":"504.2381","m_plus_na":"526.2200","origin_reference":{"doi":"10.1021/np0496486","pmid":15787428,"authors":"Li, Chen; Gloer, James B.; Wicklow, Donald T.; Dowd, Patrick F.","title":"Antiinsectan decaturin and oxalicine analogues from Penicillium thiersii","journal":"Journal of Natural Products","year":2005,"volume":"68","issue":"3","pages":"319-322"},"origin_organism":{"id":1805,"type":"Fungus","genus":"Penicillium","species":"thiersii","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/np0496486","structure_smiles":"CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@H]([C@]26CCC(=O)OC6)C(=C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005765"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC(=C)[C@@H]1CC[C@]2(C)[C@H](CC=C(C)[C@]22OC3=C([C@@H]2O)C(=O)OC(=C3)C2=CN=CC=C2)[C@@]11CCC(=O)OC1","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=HYMLFCZXNWRIQS-RZUCXZKQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Azacyclic compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Delta valerolactones","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Prenol lipids","Pyranones and derivatives","Pyrans","Pyridines and derivatives","Secondary alcohols","Sesquiterpenoids","Terpene lactones","Vinylogous esters"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as terpene lactones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["sesquiterpenoid (CHEBI:26658)","aromatic ether (CHEBI:35618)","delta-lactone (CHEBI:18946)","pyranone (CHEBI:37963)","oxanes (CHEBI:46942)","pyridines (CHEBI:26421)","organic aromatic compound (CHEBI:33659)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","terpene lactone (CHEBI:37668)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Triketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}