{"id":17318,"npaid":"NPA017318","original_name":"Hypoxylan A","mol_formula":"C14H20O2","mol_weight":"220.3120","exact_mass":"220.1463","inchikey":"DKBQCOYMWZZNQT-RGURZIINSA-N","smiles":"C[C@H]1CCCC2=CC(=C(C=C12)C(C)CO)O","cluster_id":4818,"node_id":3485,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H20O2/c1-9-4-3-5-11-6-14(16)13(7-12(9)11)10(2)8-15/h6-7,9-10,15-16H,3-5,8H2,1-2H3/t9-,10?/m0/s1","m_plus_h":"221.1536","m_plus_na":"243.1355","origin_reference":{"doi":"10.1016/j.phytochem.2015.06.002","pmid":26071840,"authors":"Kuhnert, Eric; Surup, Frank; Wiebach, Vincent; Bernecker, Steffen; Stadler, Marc","title":"Botryane, noreudesmane and abietane terpenoids from the ascomycete Hypoxylon rickii","journal":"Phytochemistry","year":2015,"volume":"117","issue":null,"pages":"116-122"},"origin_organism":{"id":1631,"type":"Fungus","genus":"Hypoxylon","species":"rickii","taxon":{"id":998,"name":"Hypoxylon","rank":"genus","taxon_db":"mycobank","external_id":"2456","ncbi_id":42308,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2015.06.002","structure_smiles":"C[C@H]1CCCC2=CC(=C(C=C12)C(C)CO)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014283"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},"smiles":"[H]C(C)(CO)C1=C(O)C=C2CCC[C@]([H])(C)C2=C1","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=DKBQCOYMWZZNQT-RGURZIINSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Benzenoids","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols","Primary alcohols","Tetralins"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.","substituents":["Tetralin","1-hydroxy-2-unsubstituted benzenoid","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","tetralins (CHEBI:36786)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Chiloscyphane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}