{"id":28298,"npaid":"NPA028298","original_name":"Phomactin S","mol_formula":"C20H30O3","mol_weight":"318.4570","exact_mass":"318.2195","inchikey":"PMBNNNXGNLUSDK-BIVJBNGQSA-N","smiles":"C[C@@H]1C2=CC[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O","cluster_id":1290,"node_id":1088,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H30O3/c1-12-6-7-14-13(2)18(12,3)10-11-19(4)15(22-19)8-9-20(5)17(23-20)16(14)21/h7,12-13,15,17H,6,8-11H2,1-5H3/t12-,13-,15+,17-,18+,19+,20-/m1/s1","m_plus_h":"319.2268","m_plus_na":"341.2087","origin_reference":{"doi":"10.1038/s41557-018-0084-x","pmid":30061613,"authors":"Kuroda, Yusuke; Nicacio, Karen J.; da Silva-Jr, Ildefonso Alves; Leger, Paul R.; Chang, Stanley; Gubiani, Juliana R.; Deflon, Victor M.; Nagashima, Nozomu; Rode, Alexander; Blackford, Katherine; Ferreira, Antonio G.; Sette, Lara D.; Williams, David E.; Andersen, Raymond J.; Jancar, Sonia; Berlinck, Roberto G. S.; Sarpong, Richmond","title":"Isolation, synthesis and bioactivity studies of phomactin terpenoids","journal":"Nature Chemistry","year":2018,"volume":"10","issue":"9","pages":"938-945"},"origin_organism":{"id":9842,"type":"Fungus","genus":"Biatriospora","species":"sp. (CBMAI 1333)","taxon":{"id":747,"name":"Biatriospora","rank":"genus","taxon_db":"mycobank","external_id":"25748","ncbi_id":679174,"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":741,"name":"Dothideales","rank":"order","taxon_db":"mycobank","external_id":"90506","ncbi_id":5014}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41557-018-0084-x","structure_smiles":"C[C@@H]1C2=CC[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018506"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"C[C@@H]1CC=C2[C@@H](C)[C@@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O","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=PMBNNNXGNLUSDK-BIVJBNGQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},"ancestors":["Carbonyl compounds","Chemical entities","Dialkyl ethers","Epoxides","Ethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.","substituents":["Ketone","Oxacycle","Organoheterocyclic compound","Ether","Oxirane","Dialkyl ether","Organic oxide","Hydrocarbon derivative","Aliphatic heteropolycyclic compound"],"direct_parent":{"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). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ketone (CHEBI:17087)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cembrane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}