{"id":8494,"npaid":"NPA008494","original_name":"Kandenol C","mol_formula":"C15H24O5","mol_weight":"284.3520","exact_mass":"284.1624","inchikey":"CTUOBCVXUFENAP-QHSBEEBCSA-N","smiles":"CC1=CC(=O)C[C@]2([C@]1(C[C@H]([C@@H](C2)O)C(C)(C)O)OO)C","cluster_id":670,"node_id":596,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24O5/c1-9-5-10(16)6-14(4)8-12(17)11(13(2,3)18)7-15(9,14)20-19/h5,11-12,17-19H,6-8H2,1-4H3/t11-,12-,14-,15-/m1/s1","m_plus_h":"285.1697","m_plus_na":"307.1516","origin_reference":{"doi":"10.1021/np300387n","pmid":23234344,"authors":"Ding, Ling; Maier, Armin; Fiebig, Heinz-Herbert; Lin, Wen-Han; Peschel, Gundela; Hertweck, Christian","title":"Kandenols A-E, Eudesmenes from an Endophytic Streptomyces sp. of the Mangrove Tree Kandelia candel","journal":"Journal of Natural Products","year":2012,"volume":"75","issue":"12","pages":"2223-2227"},"origin_organism":{"id":760,"type":"Bacterium","genus":"Streptomyces","species":"sp. HKI0595","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np300387n","structure_smiles":"CC1=CC(=O)C[C@]2([C@]1(C[C@H]([C@@H](C2)O)C(C)(C)O)OO)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0011342"}],"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":"CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@@H](C[C@@]12OO)C(C)(C)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=CTUOBCVXUFENAP-QHSBEEBCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Alcohols and polyols","Alkyl hydroperoxides","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic compounds","Organic hydroperoxides","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Peroxols","Prenol lipids","Secondary alcohols","Sesquiterpenoids","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 eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.","substituents":["Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid","Cyclohexenone","Cyclic alcohol","Tertiary alcohol","Ketone","Hydroperoxide","Cyclic ketone","Secondary alcohol","Alkyl hydroperoxide","Peroxol","Hydrocarbon derivative","Organic oxide","Alcohol","Organic oxygen compound","Carbonyl group","Organooxygen compound","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000101","name":"Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids","chemont_id":"CHEMONTID:0000101","description":"Sesquiterpenoids with a structure based on the eudesmane skeleton."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"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/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/C0002676","name":"Peroxols","chemont_id":"CHEMONTID:0002676","description":"Monosubstituted derivatives of hydrogen peroxide, with the general formula ROOH, where R is an organic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004582","name":"Alkyl hydroperoxides","chemont_id":"CHEMONTID:0004582","description":"Organooxygen compounds containing a hydroperoxide group substituted with an alkyl group. They have the general formula ROOH, where R is the alkyl group."},{"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":["cyclohexenones (CHEBI:48953)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","peroxol (CHEBI:35924)","organic molecular entity (CHEBI:50860)","hydroperoxide (CHEBI:35923)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","eudesmane sesquiterpenoid (CHEBI:62508)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","organic peroxide (CHEBI:25702)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","sesquiterpenoid (CHEBI:26658)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Eudesmane sesquiterpenoids (PR010319)","Cycloeudesmane sesquiterpenoids (PR010323)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Eudesmane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}