{"id":4521,"npaid":"NPA004521","original_name":"Applanoxidic acid D","mol_formula":"C30H42O7","mol_weight":"514.6590","exact_mass":"514.2931","inchikey":"GMHGOWUWKOOSRY-NHDANXDOSA-N","smiles":"CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)C)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h13,15-16,18-19,21,24,32H,8-12,14H2,1-7H3,(H,35,36)/t15?,16?,18-,19+,21+,24-,27+,28+,29-,30+/m1/s1","m_plus_h":"515.3004","m_plus_na":"537.2823","origin_reference":{"doi":"10.1016/0031-9422(91)83476-2","pmid":null,"authors":"Chairul; Takashi Tokuyama; Yoshinori Hayashi; Mugio Nishizawa; Harukuni Tokuda; Sofni M. Chairul; Yuji Hayashia","title":"Applanoxidic acids A, B, C and D, biologically active tetracyclic triterpenes from Ganoderma applanatum","journal":"Phytochemistry","year":1991,"volume":"30","issue":"12","pages":"4105-4109"},"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":"10.1016/0031-9422(91)83476-2","structure_smiles":"CC(CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0231239"}],"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(CC(=O)CC(C)C(O)=O)[C@H]1CC(=O)[C@@]2(C)[C@@]34O[C@@H]3C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)C4=CC(=O)[C@]12C","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=GMHGOWUWKOOSRY-NHDANXDOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["Alcohols and polyols","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","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","Prenol lipids","Secondary alcohols","Steroids and steroid derivatives","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. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","Cholane-skeleton","Bile acid, alcohol, or derivatives","Medium-chain keto acid","Gamma-keto acid","Cyclohexenone","Oxepane","Keto acid","Cyclic alcohol","Secondary alcohol","Ketone","Organoheterocyclic compound","Carboxylic acid derivative","Carboxylic acid","Dialkyl ether","Oxirane","Ether","Oxacycle","Monocarboxylic acid or derivatives","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Alcohol","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001415","name":"Medium-chain keto acids and derivatives","chemont_id":"CHEMONTID:0001415","description":"Keto acids with a 6 to 12  carbon atoms long side chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001115","name":"Gamma-keto acids and derivatives","chemont_id":"CHEMONTID:0001115","description":"Organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["bile acid (CHEBI:3098)","oxo carboxylic acid (CHEBI:25754)","oxacycle (CHEBI:38104)","cyclohexenones (CHEBI:48953)","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)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","steroid (CHEBI:35341)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bile acids and derivatives (ST04)","C30 isoprenoids (triterpenes) (PR0106)","Sterol Lipids (ST)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}