{"id":11683,"npaid":"NPA011683","original_name":"Fomefficinin","mol_formula":"C36H54O9","mol_weight":"630.8190","exact_mass":"630.3768","inchikey":"GUMRQOIMXJKZJI-NRRCBWGXSA-N","smiles":"CCO[C@]12CC[C@]34CO[C@]5(C[C@H]([C@H]3CC(=O)[C@]4([C@@H]1CC[C@@H]6[C@@]2(CC[C@H](C6(C)C)OC(=O)CC(=O)O)C)C)C)[C@H]([C@@H](C(=O)O5)C)C","cluster_id":4487,"node_id":160,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H54O9/c1-9-42-35-15-14-34-19-43-36(22(4)21(3)30(41)45-36)18-20(2)23(34)16-26(37)33(34,8)25(35)11-10-24-31(5,6)27(12-13-32(24,35)7)44-29(40)17-28(38)39/h20-25,27H,9-19H2,1-8H3,(H,38,39)/t20-,21+,22+,23-,24+,25+,27-,32+,33-,34+,35-,36+/m1/s1","m_plus_h":"631.3841","m_plus_na":"653.3660","origin_reference":{"doi":"10.1080/10286020.2015.1054378","pmid":26123159,"authors":"Feng, Wei; Yang, Jun-Shan","title":"A new drimane sesquiterpenoid and a new triterpene lactone from fungus of Fomes officinalis","journal":"Journal of Asian Natural Products Research","year":2015,"volume":"17","issue":"11","pages":"1065-1072"},"origin_organism":{"id":832,"type":"Fungus","genus":"Fomes","species":"officinalis","taxon":{"id":1554,"name":"Fomes","rank":"genus","taxon_db":"mycobank","external_id":"17608","ncbi_id":40441,"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":1548,"name":"Polyporaceae","rank":"family","taxon_db":"mycobank","external_id":"81203","ncbi_id":5317}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2015.1054378","structure_smiles":"CCO[C@]12CC[C@]34CO[C@]5(C[C@H]([C@H]3CC(=O)[C@]4([C@@H]1CC[C@@H]6[C@@]2(CC[C@H](C6(C)C)OC(=O)CC(=O)O)C)C)C)[C@H]([C@@H](C(=O)O5)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014366"}],"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. 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This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["triterpenoid (CHEBI:36615)","steroid ester (CHEBI:47880)","oxo steroid (CHEBI:35789)","carbonyl compound (CHEBI:36586)","oxacycle (CHEBI:38104)","ketal (CHEBI:59777)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","withanolide (CHEBI:74716)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","steroid (CHEBI:35341)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","acetal (CHEBI:59769)","lactone (CHEBI:25000)","steroid lactone (CHEBI:26766)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C30 isoprenoids (triterpenes) (PR0106)","Steryl esters (ST0102)","Sterol Lipids (ST)","Withanolides and derivatives (ST0116)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Lanostane, Tirucallane and Euphane triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}