{"id":27975,"npaid":"NPA027975","original_name":"Lepiotaprocerin L","mol_formula":"C32H42O6","mol_weight":"522.6820","exact_mass":"522.2981","inchikey":"FCOHRICIHWBLBL-ZBJJNELHSA-N","smiles":"CC(=O)O[C@H]1C[C@@]2(C)C3=C(C(=O)C[C@]2(C)[C@H]1[C@H](C)C[C@@H]1C=C(C)C(=O)O1)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3","cluster_id":8369,"node_id":5685,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H42O6/c1-17(13-20-14-18(2)28(36)38-20)26-23(37-19(3)33)16-31(7)21-9-10-24-29(4,5)25(35)11-12-30(24,6)27(21)22(34)15-32(26,31)8/h11-12,14,17,20,23-24,26H,9-10,13,15-16H2,1-8H3/t17-,20-,23+,24+,26+,30+,31+,32-/m1/s1","m_plus_h":"523.3054","m_plus_na":"545.2873","origin_reference":{"doi":"10.1021/acs.jafc.8b00287","pmid":29510036,"authors":"Chen, He-Ping; Zhao, Zhen-Zhu; Li, Zheng-Hui; Huang, Ying; Zhang, Shuai-Bing; Tang, Yang; Yao, Jian-Neng; Chen, Lin; Isaka, Masahiko; Feng, Tao; Liu, Ji-Kai","title":"Anti-Proliferative and Anti-Inflammatory Lanostane Triterpenoids from the Polish Edible Mushroom Macrolepiota procera","journal":"Journal of Agricultural and Food Chemistry","year":2018,"volume":"66","issue":"12","pages":"3146-3154"},"origin_organism":{"id":9794,"type":"Fungus","genus":"Macrolepiota","species":"procera","taxon":{"id":1378,"name":"Macrolepiota","rank":"genus","taxon_db":"mycobank","external_id":"18007","ncbi_id":34435,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1368,"name":"Agaricaceae","rank":"family","taxon_db":"mycobank","external_id":"80434","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jafc.8b00287","structure_smiles":"CC(=O)O[C@H]1C[C@@]2(C)C3=C(C(=O)C[C@]2(C)[C@H]1[C@H](C)C[C@@H]1C=C(C)C(=O)O1)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017746"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000258","name":"Steroids and steroid derivatives","chemont_id":"CHEMONTID:0000258","description":"Compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred."},"smiles":"C[C@H](C[C@H]1OC(=O)C(C)=C1)[C@H]1[C@H](C[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3)OC(C)=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=FCOHRICIHWBLBL-ZBJJNELHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001125","name":"Steroid lactones","chemont_id":"CHEMONTID:0001125","description":"Sterol lipids containing a lactone moiety linked to the steroid skeleton."},"ancestors":["11-oxosteroids","14-alpha-methylsteroids","3-oxo delta-1-steroids","3-oxo-5-alpha-steroids","3-oxosteroids","Alpha,beta-unsaturated carboxylic esters","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Delta-1-steroids","Dicarboxylic acids and derivatives","Dihydrofurans","Enoate esters","Furanones","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxosteroids","Prenol lipids","Steroid esters","Steroid lactones","Steroids and steroid derivatives","Triterpenoids","Withanolides and derivatives"],"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 withanolides and derivatives. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","steroid ester (CHEBI:47880)","3-oxo steroid (CHEBI:47788)","3-oxo Delta(1)-steroid (CHEBI:20156)","steroid (CHEBI:35341)","11-oxo steroid (CHEBI:47787)","cyclohexenones (CHEBI:48953)","dicarboxylic acid (CHEBI:35692)","butenolide (CHEBI:50523)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","withanolide (CHEBI:74716)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxo steroid (CHEBI:35789)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","steroid lactone (CHEBI:26766)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Steryl esters (ST0102)","Sterol Lipids (ST)","Dicarboxylic acids (FA0117)","Withanolides and derivatives (ST0116)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}