{"id":13052,"npaid":"NPA013052","original_name":"Fasciculic acid F","mol_formula":"C36H60O10","mol_weight":"652.8660","exact_mass":"652.4186","inchikey":"FLXWNHMMKNTKDN-ZCWVSGAQSA-N","smiles":"C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO","cluster_id":69,"node_id":64,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H60O10/c1-31(2)25-11-10-22-23(34(25,6)16-24(30(31)43)46-29(42)18-33(5,45)17-28(40)41)15-27(39)36(8)21(13-14-35(22,36)7)20(19-37)9-12-26(38)32(3,4)44/h20-21,24-27,30,37-39,43-45H,9-19H2,1-8H3,(H,40,41)/t20-,21+,24+,25-,26+,27-,30-,33?,34+,35-,36-/m0/s1","m_plus_h":"653.4259","m_plus_na":"675.4078","origin_reference":{"doi":"10.1002/(sici)1521-4028(199912)39:5/6<345::aid-jobm345>3.0.co;2-k","pmid":null,"authors":"Kleinwächter, Peter; Luhmann, Udo; Schlegel, Brigitte; Heinze, Stefan; Härtl, Albert; Kiet, Trinh Tam; Gräfe, Udo","title":"New fasciculol-type triterpene compounds from Hypholoma fasciculare","journal":"Journal of Basic Microbiology","year":1999,"volume":"39","issue":"5-6","pages":"345-349"},"origin_organism":{"id":1712,"type":"Fungus","genus":"Hypholoma","species":"fasciculare","taxon":{"id":1385,"name":"Hypholoma","rank":"genus","taxon_db":"mycobank","external_id":"17828","ncbi_id":71944,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1380,"name":"Strophariaceae","rank":"family","taxon_db":"mycobank","external_id":"81444","ncbi_id":40562}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/(sici)1521-4028(199912)39:5/6<345::aid-jobm345>3.0.co;2-k","structure_smiles":"C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)CC(C)(CC(=O)O)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0172756"}],"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(C)(O)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(O)=O)[C@H](O)C(C)(C)[C@@H]1CC3","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=FLXWNHMMKNTKDN-ZCWVSGAQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001553","name":"Triterpenoids","chemont_id":"CHEMONTID:0001553","description":"Terpene molecules containing six isoprene units."},"ancestors":["12-hydroxysteroids","14-alpha-methylsteroids","21-hydroxysteroids","3-beta-hydroxysteroids","3-hydroxysteroids","Alcohols and polyols","Bile acids, alcohols and derivatives","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Hydroxy bile acids, alcohols and derivatives","Hydroxysteroids","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Pentahydroxy bile acids, alcohols and derivatives","Polyols","Prenol lipids","Primary alcohols","Secondary alcohols","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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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":["steroid (CHEBI:35341)","21-hydroxy steroid (CHEBI:35344)","steroid ester (CHEBI:47880)","3beta-hydroxy steroid (CHEBI:36836)","12-hydroxy steroid (CHEBI:36845)","aliphatic alcohol (CHEBI:2571)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","triterpenoid (CHEBI:36615)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","bile acid (CHEBI:3098)","hydroxy steroid (CHEBI:35350)","3-hydroxy steroid (CHEBI:36834)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","alcohol (CHEBI:30879)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bile acids and derivatives (ST04)","Sterol Lipids (ST)","Steryl esters (ST0102)","Fatty alcohols (FA05)","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"]}}