{"id":12352,"npaid":"NPA012352","original_name":"3,11-dioxolansta-8,24(Z)-diene-26-oic acid","mol_formula":"C30H44O4","mol_weight":"468.6780","exact_mass":"468.3240","inchikey":"OYIAJMJBKJAEIE-VDUFOOLUSA-N","smiles":"C[C@H](CC/C=C(/C)\\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-13-16-29(6)21-11-12-23-27(3,4)24(32)14-15-28(23,5)25(21)22(31)17-30(20,29)7/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,23+,28+,29+,30-/m1/s1","m_plus_h":"469.3313","m_plus_na":"491.3132","origin_reference":{"doi":"10.1055/s-0029-1186001","pmid":19644795,"authors":"Liu, Xue-Ting; Winkler, Abby; Schwan, William; Volk, Thomas; Rott, Marc; Monte, Aaron; 2009, ; faecalis', 'Antibacterial Compounds from Mushrooms I: A Lanostane-Type Triterpene and Prenylphenol Derivatives fromJahnoporus hirtusandAlbatrellus flettiiand Their Activities AgainstBacillus cereusandEnterococcus; Medica</i>, <i>Planta; 76, vol.; 02, no.; 182-185, pp.","title":"Antibacterial Compounds from Mushrooms I: A Lanostane-Type Triterpene and Prenylphenol Derivatives fromJahnoporus hirtusandAlbatrellus flettiiand Their Activities AgainstBacillus cereusandEnterococcus faecalis","journal":"Planta Medica","year":2010,"volume":"76","issue":"02","pages":"182-185"},"origin_organism":{"id":4458,"type":"Fungus","genus":"Jahnoporus","species":"hirtus","taxon":{"id":1491,"name":"Jahnoporus","rank":"genus","taxon_db":"mycobank","external_id":"17869","ncbi_id":404353,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1489,"name":"Albatrellaceae","rank":"family","taxon_db":"mycobank","external_id":"80437","ncbi_id":68749}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1055/s-0029-1186001","structure_smiles":"C[C@H](CC/C=C(/C)\\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008633"}],"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":"C[C@H](CC\\C=C(\\C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3","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=OYIAJMJBKJAEIE-VDUFOOLUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["11-oxosteroids","14-alpha-methylsteroids","3-oxo-5-alpha-steroids","3-oxosteroids","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Medium-chain fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Steroid acids","Steroids and steroid derivatives","Triterpenoids","Unsaturated fatty acids"],"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 triterpenoids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["bile acid (CHEBI:3098)","steroid acid (CHEBI:47891)","3-oxo steroid (CHEBI:47788)","steroid (CHEBI:35341)","11-oxo steroid (CHEBI:47787)","medium-chain fatty acid (CHEBI:59554)","cyclohexenones (CHEBI:48953)","unsaturated fatty acid (CHEBI:27208)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","oxo steroid (CHEBI:35789)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bile acids and derivatives (ST04)","Sterol Lipids (ST)","Fatty Acids and Conjugates (FA01)","Unsaturated fatty acids (FA0103)","C30 isoprenoids (triterpenes) (PR0106)","Fatty Acyls (FA)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}