{"id":13805,"npaid":"NPA013805","original_name":"Sphaeropsidin F","mol_formula":"C20H32O4","mol_weight":"336.4720","exact_mass":"336.2301","inchikey":"MDMNBGISPKQWRE-KNEKMNIZSA-N","smiles":"C[C@@]1(CC[C@]2(C(=C1)[C@@H]([C@@H]([C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)O)O)O)C=C","cluster_id":5010,"node_id":148,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)8-7-13(21)19(16,20)5/h6,11,13-16,21-24H,1,7-10H2,2-5H3/t13-,14+,15+,16+,18+,19+,20-/m1/s1","m_plus_h":"337.2374","m_plus_na":"359.2193","origin_reference":{"doi":"10.1071/ch03037","pmid":null,"authors":"Evidente, Antonio; Sparapano, Lorenzo; Andolfi, Anna; Bruno, Giovanni; Motta, Andrea","title":"Sphaeropsidin F, a new pimarane diterpene produced in vitro by the cypress pathogen Sphaeropsis sapinea f. sp. cupressi","journal":"Australian Journal of Chemistry","year":2003,"volume":"56","issue":"6","pages":"615-619"},"origin_organism":{"id":2401,"type":"Fungus","genus":"Sphaeropsis","species":"sapinea f. sp. cupressi","taxon":{"id":762,"name":"Sphaeropsis","rank":"genus","taxon_db":"mycobank","external_id":"9992","ncbi_id":66737,"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":"10.1071/ch03037","structure_smiles":"C[C@@]1(CC[C@]2(C(=C1)[C@@H]([C@@H]([C@@H]3[C@@]2([C@@H](CCC3(C)C)O)C)O)O)O)C=C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0074496"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000025","name":"Phenanthrenes and derivatives","chemont_id":"CHEMONTID:0000025","description":"Polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene."},"smiles":"CC1(C)CC[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@@H](O)C1=C[C@](C)(CC[C@]21O)C=C","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=MDMNBGISPKQWRE-KNEKMNIZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},"ancestors":["Alcohols and polyols","Benzenoids","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Hydrophenanthrenes","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenanthrenes and derivatives","Polyols","Secondary alcohols","Tertiary alcohols"],"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 hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.","substituents":["Hydrophenanthrene","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000223","name":"Hydrophenanthrenes","chemont_id":"CHEMONTID:0000223","description":"A phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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":[{"source":"CHEBI","source_id":"CHEBI:69498","annotations":["phenanthrenes"]}],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","phenanthrenes (CHEBI:25961)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pimarane and Isopimarane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}