{"id":2894,"npaid":"NPA002894","original_name":"Phomentrioloxin B","mol_formula":"C17H22O4","mol_weight":"290.3590","exact_mass":"290.1518","inchikey":"JKVHMQFXNMEOSL-DJIMGWMZSA-N","smiles":"CC(=CCCC(=C)C#CC1=C[C@H]([C@H]([C@@H](C1=O)O)OC)O)C","cluster_id":1667,"node_id":1361,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H22O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14,16-18,20H,3,5,7H2,1-2,4H3/t14-,16-,17-/m1/s1","m_plus_h":"291.1591","m_plus_na":"313.1410","origin_reference":{"doi":"10.1021/np500570h","pmid":25700035,"authors":"Andolfi, Anna; Boari, Angela; Evidente, Marco; Cimmino, Alessio; Vurro, Maurizio; Ash, Gavin; Evidente, Antonio","title":"Gulypyrones A and B and Phomentrioloxins B and C Produced by Diaporthe gulyae, a Potential Mycoherbicide for Saffron Thistle (Carthamus lanatus)","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"4","pages":"623-629"},"origin_organism":{"id":292,"type":"Fungus","genus":"Diaporthe","species":"gulyae","taxon":{"id":1088,"name":"Diaporthe","rank":"genus","taxon_db":"mycobank","external_id":"1497","ncbi_id":36922,"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":1074,"name":"Diaporthales","rank":"order","taxon_db":"mycobank","external_id":"90468","ncbi_id":5114},{"id":1087,"name":"Diaporthaceae","rank":"family","taxon_db":"mycobank","external_id":"80691","ncbi_id":767018}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500570h","structure_smiles":"CC(=CCCC(=C)C#CC1=C[C@H]([C@H]([C@@H](C1=O)O)OC)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013834"}],"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":"[H][C@@]1(O)C=C(C#CC(=C)CCC=C(C)C)C(=O)[C@@]([H])(O)[C@]1([H])OC","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=JKVHMQFXNMEOSL-DJIMGWMZSA-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":["Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclitols and derivatives","Cyclohexenones","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols"],"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 cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.","substituents":["Cyclohexenone","Cyclitol or derivatives","Secondary alcohol","Ether","Dialkyl ether","Organic oxide","Hydrocarbon derivative","Alcohol","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},"intermediate_nodes":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002509","name":"Cyclitols and derivatives","chemont_id":"CHEMONTID:0002509","description":"Compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},{"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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organooxygen compound (CHEBI:36963)","secondary alcohol (CHEBI:35681)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclohexenones (CHEBI:48953)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}