{"id":16802,"npaid":"NPA016802","original_name":"12-hydroxytauranin","mol_formula":"C22H30O5","mol_weight":"374.4770","exact_mass":"374.2093","inchikey":"YHRTZMVVXZGKOK-FBRLZHCOSA-N","smiles":"C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C(=CC3=O)CO)O)C)CO","cluster_id":661,"node_id":587,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H30O5/c1-13-5-6-18-21(2,12-24)7-4-8-22(18,3)16(13)10-15-17(25)9-14(11-23)19(26)20(15)27/h9,16,18,23-24,27H,1,4-8,10-12H2,2-3H3/t16-,18-,21+,22+/m0/s1","m_plus_h":"375.2166","m_plus_na":"397.1985","origin_reference":{"doi":"10.1021/np070600c","pmid":18247573,"authors":"Wijeratne, E. M. Kithsiri; Paranagama, Priyani A.; Marron, Marilyn T.; Gunatilaka, Malkanthi K.; Arnold, A. Elizabeth; Gunatilaka, A. A. Leslie","title":"Sesquiterpene quinones and related metabolites from Phyllosticta spinarum, a fungal strain endophytic in Platycladus orientalis of the Sonoran desert","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"2","pages":"218-222"},"origin_organism":{"id":751,"type":"Fungus","genus":"Phyllosticta","species":"spinarum","taxon":{"id":761,"name":"Phyllosticta","rank":"genus","taxon_db":"mycobank","external_id":"9384","ncbi_id":121621,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":748,"name":"Botryosphaeriales","rank":"order","taxon_db":"mycobank","external_id":"501513","ncbi_id":451869},{"id":749,"name":"Botryosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"80530","ncbi_id":45131}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np070600c","structure_smiles":"C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C(=CC3=O)CO)O)C)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007544"}],"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":"C[C@]1(CO)CCC[C@]2(C)[C@@H](CC3=C(O)C(=O)C(CO)=CC3=O)C(=C)CC[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=YHRTZMVVXZGKOK-FBRLZHCOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001534","name":"Quinone and hydroquinone lipids","chemont_id":"CHEMONTID:0001534","description":"Lipids structurally characterized by the presence of a quinone or hydroquinone moiety."},"ancestors":["Alcohols and polyols","Benzoquinones","Carbonyl compounds","Chemical entities","Cyclic ketones","Enols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-benzoquinones","Prenol lipids","Prenylquinones","Primary alcohols","Quinone and hydroquinone lipids","Quinones","Vinylogous 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 prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.","substituents":["Prenylbenzoquinone","Quinone","P-benzoquinone","Vinylogous acid","Cyclic ketone","Ketone","Enol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002802","name":"Prenylquinones","chemont_id":"CHEMONTID:0002802","description":"Quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002494","name":"P-benzoquinones","chemont_id":"CHEMONTID:0002494","description":"Benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. 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/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."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["p-quinone (CHEBI:25830)","benzoquinones (CHEBI:22729)","enone (CHEBI:51689)","enol (CHEBI:33823)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","prenylquinone (CHEBI:26255)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)","organic acid (CHEBI:64709)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Quinones and hydroquinones (PR02)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}