{"id":3588,"npaid":"NPA003588","original_name":"Applanoxidic acid H","mol_formula":"C30H42O8","mol_weight":"530.6580","exact_mass":"530.2880","inchikey":"QZIICLRJPWBMPH-KRVPUEPLSA-N","smiles":"CC(CC(=O)CC(C)(C1=CC(=O)[C@@]2([C@@]1([C@H](C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(=O)O","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H42O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,20-21,23,32-33,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17-,20-,21-,23+,26-,27?,28-,29+,30-/m0/s1","m_plus_h":"531.2953","m_plus_na":"553.2772","origin_reference":{"doi":"10.1016/s0367-326x(03)00064-9","pmid":null,"authors":"Chairul, Sofni M.; Hayashi, Yuji","title":"Lanostanoid triterpenes from Ganoderma applanatum","journal":"Phytochemistry","year":1994,"volume":"35","issue":"5","pages":"375-377"},"origin_organism":{"id":106,"type":"Fungus","genus":"Ganoderma","species":"applanatum","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":"10.1016/s0367-326x(03)00064-9","structure_smiles":"CC(CC(=O)CC(C)(C1=CC(=O)[C@@]2([C@@]1([C@H](C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0166841"}],"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":"CC(CC(=O)CC(C)(O)C1=CC(=O)[C@@]2(C)[C@@]34O[C@@H]3C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)C4=C[C@H](O)[C@]12C)C(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=QZIICLRJPWBMPH-KRVPUEPLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001445","name":"Bile acids, alcohols and derivatives","chemont_id":"CHEMONTID:0001445","description":"Organic compounds containing an alcohol or acid derivative of cholic acid."},"ancestors":["Alcohols and polyols","Beta-hydroxy ketones","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Epoxides","Ethers","Gamma-keto acids and derivatives","Hydrocarbon derivatives","Keto acids and derivatives","Ketones","Lipids and lipid-like molecules","Medium-chain keto acids and derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxepanes","Secondary alcohols","Steroids and steroid derivatives","Tertiary alcohols"],"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 bile acids, alcohols 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":["oxo carboxylic acid (CHEBI:25754)","oxacycle (CHEBI:38104)","beta-hydroxy ketone (CHEBI:55380)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carbonyl compound (CHEBI:36586)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","bile acid (CHEBI:3098)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","steroid (CHEBI:35341)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bile acids and derivatives (ST04)","Sterol Lipids (ST)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}