{"id":32374,"npaid":"NPA032374","original_name":"3-epi-merulin A","mol_formula":"C14H22O4","mol_weight":"254.3260","exact_mass":"254.1518","inchikey":"QYJVCFQEMCWLHS-ZNIXKSQXSA-N","smiles":"CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@H]3O","cluster_id":1153,"node_id":985,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10-,13+,14-/m0/s1","m_plus_h":"255.1591","m_plus_na":"277.1410","origin_reference":{"doi":"10.1016/j.phytochem.2015.11.016","pmid":26701647,"authors":"Wibowo, Mario; Prachyawarakorn, Vilailak; Aree, Thammarat; Mahidol, Chulabhorn; Ruchirawat, Somsak; Kittakoop, Prasat","title":"Cytotoxic sesquiterpenes from the endophytic fungus Pseudolagarobasidium acaciicola","journal":"Phytochemistry","year":2016,"volume":"122","issue":null,"pages":"126-138"},"origin_organism":{"id":2953,"type":"Fungus","genus":"Pseudolagarobasidium","species":"acaciicola","taxon":{"id":1535,"name":"Pseudolagarobasidium","rank":"genus","taxon_db":"mycobank","external_id":"25731","ncbi_id":386452,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1528,"name":"Phanerochaetaceae","rank":"family","taxon_db":"mycobank","external_id":"80024","ncbi_id":396331}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2015.11.016","structure_smiles":"CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@H]3O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000368","name":"Dioxanes","chemont_id":"CHEMONTID:0000368","description":"Compounds containing a dioxane ring, which is a six-membered saturated ring of two oxygen atoms and four carbon atoms. 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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/C0003951","name":"Dialkyl peroxides","chemont_id":"CHEMONTID:0003951","description":"Organic compounds containing a peroxide group substituted by two alkyl groups."},{"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/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/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":["secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","organic peroxide (CHEBI:25702)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","dioxanes (CHEBI:46926)","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)","organic oxide (CHEBI:25701)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Chamigrane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}