{"id":9495,"npaid":"NPA009495","original_name":"20-Hydroxylucidenic acid D2","mol_formula":"C28H36O9","mol_weight":"516.5870","exact_mass":"516.2359","inchikey":"KKOBUWSLPYWAMP-WUKPOZGNSA-N","smiles":"CC(=O)O[C@]12CC(=O)C3=C([C@@]1(C(=O)C[C@@H]2C(C)(CCC(=O)O)O)C)C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H36O9/c1-14(29)37-28-13-16(31)22-23(15(30)11-17-24(2,3)19(32)7-9-25(17,22)4)27(28,6)20(33)12-18(28)26(5,36)10-8-21(34)35/h17-18,36H,7-13H2,1-6H3,(H,34,35)/t17-,18+,25-,26?,27-,28-/m0/s1","m_plus_h":"517.2432","m_plus_na":"539.2251","origin_reference":{"doi":"10.1021/np040230h","pmid":15844948,"authors":"Akihisa, Toshihiro; Tagata, Masaaki; Ukiya, Motohiko; Tokuda, Harukuni; Suzuki, Takashi; Kimura, Yumiko","title":"Oxygenated lanostane-type triterpenoids from the fungus Ganoderma lucidum","journal":"Journal of Natural Products","year":2005,"volume":"68","issue":"4","pages":"559-563"},"origin_organism":{"id":159,"type":"Fungus","genus":"Ganoderma","species":"lucidum","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np040230h","structure_smiles":"CC(=O)O[C@]12CC(=O)C3=C([C@@]1(C(=O)C[C@@H]2C(C)(CCC(=O)O)O)C)C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005824"}],"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(=O)O[C@]12CC(=O)C3=C(C(=O)C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]1(C)C(=O)C[C@@H]2C(C)(O)CCC(O)=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=KKOBUWSLPYWAMP-WUKPOZGNSA-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","7-oxosteroids","Alcohols and polyols","Branched fatty acids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Clavulones and derivatives","Cyclic ketones","Cyclohexenones","Dicarboxylic acids and derivatives","Eicosanoids","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Hydroxysteroids","Ketones","Lipids and lipid-like molecules","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Oxosteroids","Prenol lipids","Short-chain hydroxy acids and derivatives","Steroid esters","Steroids and steroid derivatives","Tertiary alcohols","Triterpenoids"],"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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Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["clavulone (CHEBI:36092)","steroid ester (CHEBI:47880)","11-oxo steroid (CHEBI:47787)","steroid (CHEBI:35341)","hydroxy steroid (CHEBI:35350)","3-oxo steroid (CHEBI:47788)","7-oxo steroid (CHEBI:47789)","hydroxy carboxylic acid (CHEBI:24669)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","cyclohexenones (CHEBI:48953)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","icosanoid (CHEBI:23899)","oxo steroid (CHEBI:35789)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Clavulones and derivatives (FA0312)","Steryl esters (ST0102)","Sterol Lipids (ST)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Dicarboxylic acids (FA0117)","C30 isoprenoids (triterpenes) (PR0106)","Fatty Acyls (FA)","Eicosanoids (FA03)","Fatty Acids and Conjugates (FA01)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}