{"id":23719,"npaid":"NPA023719","original_name":"Palustrisolide C","mol_formula":"C38H58O9","mol_weight":"658.8730","exact_mass":"658.4081","inchikey":"POUMRIGFOZCMNW-QGGAKJLRSA-N","smiles":"CC1=C([C@@H](OC1=O)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2([C@H](CC4=C3CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C[C@](C)(CC(=O)OC)O)C)O)C)C)CO","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H58O9/c1-21(16-27-23(20-39)22(2)33(43)46-27)24-12-15-37(7)25-10-11-28-34(3,4)30(47-32(42)19-35(5,44)18-31(41)45-9)13-14-36(28,6)26(25)17-29(40)38(24,37)8/h21,24,27-30,39-40,44H,10-20H2,1-9H3/t21-,24-,27+,28+,29+,30-,35+,36-,37+,38+/m1/s1","m_plus_h":"659.4154","m_plus_na":"681.3973","origin_reference":{"doi":"10.1016/j.phytochem.2018.04.012","pmid":29715599,"authors":"Zhao, Jinzhi; Yang, Yun; Yu, Mengyao; Yao, Ke; Luo, Xia; Qi, Huayi; Zhang, Guolin; Luo, Yinggang","title":"Lanostane-type C31 triterpenoid derivatives from the fruiting bodies of cultivated Fomitopsis palustris","journal":"Phytochemistry","year":2018,"volume":"152","issue":null,"pages":"10-21"},"origin_organism":{"id":8202,"type":"Fungus","genus":"Fomitopsis","species":"palustris","taxon":{"id":1521,"name":"Fomitopsis","rank":"genus","taxon_db":"mycobank","external_id":"17612","ncbi_id":34474,"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":"10.1016/j.phytochem.2018.04.012","structure_smiles":"CC1=C([C@@H](OC1=O)C[C@@H](C)[C@H]2CC[C@@]3([C@@]2([C@H](CC4=C3CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C[C@](C)(CC(=O)OC)O)C)O)C)C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018020"}],"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":"[H][C@@](C)(C[C@]1([H])OC(=O)C(C)=C1CO)[C@@]1([H])CC[C@@]2(C)C3=C(C[C@]([H])(O)[C@]12C)[C@@]1(C)CC[C@@]([H])(OC(=O)C[C@@](C)(O)CC(=O)OC)C(C)(C)[C@]1([H])CC3","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=POUMRIGFOZCMNW-QGGAKJLRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001125","name":"Steroid lactones","chemont_id":"CHEMONTID:0001125","description":"Sterol lipids containing a lactone moiety linked to the steroid skeleton."},"ancestors":["12-hydroxysteroids","14-alpha-methylsteroids","Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dihydrofurans","Enoate esters","Fatty Acyls","Fatty acid esters","Fatty acid methyl esters","Furanones","Hydrocarbon derivatives","Hydroxysteroids","Lactones","Lipids and lipid-like molecules","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Prenol lipids","Primary alcohols","Secondary alcohols","Steroid esters","Steroid lactones","Steroids and steroid derivatives","Tertiary alcohols","Tricarboxylic acids and derivatives","Triterpenoids","Withanolides and derivatives"],"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 withanolides and derivatives. 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They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","steroid ester (CHEBI:47880)","steroid (CHEBI:35341)","12-hydroxy steroid (CHEBI:36845)","carbonyl compound (CHEBI:36586)","fatty acid methyl ester (CHEBI:4986)","butenolide (CHEBI:50523)","tertiary alcohol (CHEBI:26878)","carboxylic ester (CHEBI:33308)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","withanolide (CHEBI:74716)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","hydroxy steroid (CHEBI:35350)","organooxygen compound (CHEBI:36963)","fatty acid ester (CHEBI:35748)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","steroid lactone (CHEBI:26766)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Steryl esters (ST0102)","Sterol Lipids (ST)","Fatty esters (FA07)","Withanolides and derivatives (ST0116)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}