{"id":16524,"npaid":"NPA016524","original_name":"15α-hydroxy-3,4-secolanosta-4(28),8,24-triene-3,21-dioic acid","mol_formula":"C30H46O5","mol_weight":"486.6930","exact_mass":"486.3345","inchikey":"HPGYGBFTSAORFN-GPTCQRHWSA-N","smiles":"CC(=CCC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)24-17-25(31)30(7)23-12-11-21(19(3)4)28(5,15-14-26(32)33)22(23)13-16-29(24,30)6/h9,20-21,24-25,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,25+,28+,29-,30-/m1/s1","m_plus_h":"487.3418","m_plus_na":"509.3237","origin_reference":{"doi":"10.1080/10286020.2015.1027694","pmid":25916960,"authors":"Yin, Xia; Li, Zheng-Hui; Li, Yan; Feng, Tao; Liu, Ji-Kai","title":"Four lanostane-type triterpenes from the fruiting bodies of mushroom Laetiporus sulphureus var. miniatus","journal":"Journal of Asian Natural Products Research","year":2015,"volume":"17","issue":"8","pages":"793-799"},"origin_organism":{"id":674,"type":"Fungus","genus":"Laetiporus","species":"sulphureus var. miniatus","taxon":{"id":1523,"name":"Laetiporus","rank":"genus","taxon_db":"mycobank","external_id":"17899","ncbi_id":5629,"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":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2015.1027694","structure_smiles":"CC(=CCC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014132"}],"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":"[H][C@](CCC=C(C)C)(C(O)=O)[C@@]1([H])C[C@]([H])(O)[C@@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(O)=O)[C@@]([H])(CC3)C(C)=C","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=HPGYGBFTSAORFN-GPTCQRHWSA-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","Branched fatty acids","Carbocyclic fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","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. These are terpene molecules containing six isoprene units.","substituents":["Triterpenoid","Carbocyclic fatty acid","Medium-chain fatty acid","Methyl-branched fatty acid","Hydroxy fatty acid","Branched fatty acid","Fatty acyl","Fatty acid","Unsaturated fatty acid","Dicarboxylic acid or derivatives","Cyclic alcohol","Secondary alcohol","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic 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/C0000495","name":"Carbocyclic fatty acids","chemont_id":"CHEMONTID:0000495","description":"Fatty acids containing a carbocyclic ring ."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. 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/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC 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/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/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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbocyclic fatty acid (CHEBI:35744)","medium-chain fatty acid (CHEBI:59554)","methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","unsaturated fatty acid (CHEBI:27208)","dicarboxylic acid (CHEBI:35692)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Carbocyclic fatty acids (FA0114)","Fatty Acids and Conjugates (FA01)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Dicarboxylic acids (FA0117)","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"]}}