{"id":14847,"npaid":"NPA014847","original_name":"Methoxylaricinolic acid","mol_formula":"C16H26O4","mol_weight":"282.3800","exact_mass":"282.1831","inchikey":"CLFUOPUPHRWXRO-HBCZOZSTSA-N","smiles":"C[C@]12CCCC([C@@H]1CC(=O)[C@H]([C@@H]2C(=O)O)COC)(C)C","cluster_id":5240,"node_id":3744,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H26O4/c1-15(2)6-5-7-16(3)12(15)8-11(17)10(9-20-4)13(16)14(18)19/h10,12-13H,5-9H2,1-4H3,(H,18,19)/t10-,12+,13-,16+/m1/s1","m_plus_h":"283.1904","m_plus_na":"305.1723","origin_reference":{"doi":"10.1038/ja.2006.61","pmid":17025020,"authors":"Kim, Young-Hee; Yun, Bong-Sik; Ryoo, In-Ja; Kim, Jong-Pyung; Koshino, Hiroyuki; Yoo, Ick-Dong","title":"Methoxylaricinolic acid, a new sesquiterpene from the fruiting bodies of Stereum ostrea","journal":"Journal of Antibiotics","year":2006,"volume":"59","issue":"7","pages":"432-434"},"origin_organism":{"id":2504,"type":"Fungus","genus":"Stereum","species":"ostrea","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2006.61","structure_smiles":"C[C@]12CCCC([C@@H]1CC(=O)[C@H]([C@@H]2C(=O)O)COC)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006596"}],"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":"COC[C@H]1[C@H](C(O)=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=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=CLFUOPUPHRWXRO-HBCZOZSTSA-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","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Ethers","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen 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 cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.","substituents":["Cyclic ketone","Monocarboxylic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Organic oxide","Hydrocarbon derivative","Aliphatic homopolycyclic compound"],"direct_parent":{"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."},"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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":["monocarboxylic acid (CHEBI:25384)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic ketone (CHEBI:3992)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Drimane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}