{"id":2047,"npaid":"NPA002047","original_name":"Chondrosterin E","mol_formula":"C15H22O2","mol_weight":"234.3390","exact_mass":"234.1620","inchikey":"KIUQNTQCSXQEFM-OLNSGIQNSA-N","smiles":"CC1=CC(=O)[C@H]2[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@@]12C","cluster_id":1264,"node_id":514,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O2/c1-8-5-11(16)12-9-6-14(2,3)7-10(9)13(17)15(8,12)4/h5,9-10,12-13,17H,6-7H2,1-4H3/t9-,10+,12-,13+,15+/m1/s1","m_plus_h":"235.1693","m_plus_na":"257.1512","origin_reference":{"doi":"10.3390/md10030627","pmid":22611359,"authors":"Li, Hou-Jin; Xie, Ying-Lu; Xie, Zhong-Liang; Chen, Ying; Lam, Chi-Keung; Lan, Wen-Jian","title":"Chondrosterins A-E, Triquinane-Type Sesquiterpenoids from Soft Coral-Associated Fungus Chondrostereum sp","journal":"Marine Drugs","year":2012,"volume":"10","issue":"12","pages":"627-638"},"origin_organism":{"id":579,"type":"Fungus","genus":"Chondrostereum","species":"sp.","taxon":{"id":1422,"name":"Chondrostereum","rank":"genus","taxon_db":"mycobank","external_id":"17295","ncbi_id":58368,"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":1420,"name":"Cyphellaceae","rank":"family","taxon_db":"mycobank","external_id":"80673","ncbi_id":139264}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/acs.joc.7b02018","structure_smiles":"CC1=CC(=O)[C@H]2[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@@]12C"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.3390/md10030627","structure_smiles":"CC1=CC(=O)[C@]2([C@@H]1[C@@H]3CC(C[C@@H]3[C@@H]2O)(C)C)C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.joc.7b02018","structure_smiles":"CC1=CC(=O)[C@H]2[C@@H]3CC(C)(C)C[C@@H]3[C@H](O)[C@@]12C","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010840"}],"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":"CC1=CC(=O)[C@]2(C)[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@H]12","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=XKOIZSBVTCBENR-UXJQQSFASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Ketones","Linear triquinanes","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Sesquiterpenoids","Triquinane sesquiterpenoids"],"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 linear triquinanes. 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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Protoilludane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}