{"id":13985,"npaid":"NPA013985","original_name":"Brassicicene C","mol_formula":"C21H32O4","mol_weight":"348.4830","exact_mass":"348.2301","inchikey":"JYZGDIADQSQUAG-DKLZGWCZSA-N","smiles":"C[C@@H]1[C@@H]\\2CC[C@@](/C2=C/[C@H]3[C@@H](C(=O)C(=C3C[C@@H]1O)C(C)C)C)(COC)O","cluster_id":240,"node_id":220,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18+,21+/m1/s1","m_plus_h":"349.2374","m_plus_na":"371.2193","origin_reference":{"doi":"10.1016/s0031-9422(98)00732-8","pmid":null,"authors":"MacKinnon, Shawna L.; Keifer, Paul; Ayer, William A.","title":"Components from the phytotoxic extract of Alternaria brassicicola, a black spot pathogen of canola","journal":"Phytochemistry","year":1999,"volume":"51","issue":"2","pages":"215-221"},"origin_organism":{"id":253,"type":"Fungus","genus":"Alternaria","species":"brassicicola","taxon":{"id":649,"name":"Alternaria","rank":"genus","taxon_db":"mycobank","external_id":"7106","ncbi_id":5598,"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":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(98)00732-8","structure_smiles":"C[C@@H]1[C@@H]\\2CC[C@@](/C2=C/[C@H]3[C@@H](C(=O)C(=C3C[C@@H]1O)C(C)C)C)(COC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000685"},{"external_db_name":"npmrd","external_db_code":"NP0275268"}],"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":"[H]\\C1=C2\\[C@@]([H])(CC[C@]2(O)COC)[C@@]([H])(C)[C@@]([H])(O)CC2=C(C(C)C)C(=O)[C@@]([H])(C)[C@]12[H]","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=JYZGDIADQSQUAG-DKLZGWCZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Dialkyl ethers","Diterpenoids","Ethers","Fusicoccane diterpenoids","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Tertiary alcohols"],"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 fusicoccane diterpenoids. These are diterpenoids with a structure based on a 20-carbon dicyclopenta[a,d]cyclooctane  skeleton  (5->8->5 ring system) known as fusicoccane.","substituents":["Fusicoccane diterpenoid","Tertiary alcohol","Cyclic alcohol","Cyclic ketone","Secondary alcohol","Ketone","Ether","Dialkyl ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003547","name":"Fusicoccane diterpenoids","chemont_id":"CHEMONTID:0003547","description":"Diterpenoids with a structure based on a 20-carbon dicyclopenta[a,d]cyclooctane  skeleton  (5->8->5 ring system) known as fusicoccane."},"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","diterpenoid (CHEBI:23849)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fusicoccane diterpenoids (PR010435)","Prenol Lipids (PR)","C20 isoprenoids (diterpenes) (PR0104)"]},"npclassifier":{"isglycoside":false,"class_results":["Fusicoccane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}