{"id":17992,"npaid":"NPA017992","original_name":"(1S,2S,4R,5R,7R,10R)-guaiane-2,4,10,11,12-pentaol","mol_formula":"C15H28O5","mol_weight":"288.3840","exact_mass":"288.1937","inchikey":"IXFRQVRAVLEFDG-KYHUKMSWSA-N","smiles":"C[C@]1(CC[C@H](C[C@@H]2[C@H]1[C@H](C[C@@]2(C)O)O)C(C)(CO)O)O","cluster_id":1416,"node_id":28,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H28O5/c1-13(18)5-4-9(15(3,20)8-16)6-10-12(13)11(17)7-14(10,2)19/h9-12,16-20H,4-8H2,1-3H3/t9-,10-,11+,12+,13-,14-,15?/m1/s1","m_plus_h":"289.2010","m_plus_na":"311.1829","origin_reference":{"doi":"10.1002/cbdv.201400405","pmid":26265580,"authors":"Huang, Rong; Xie, Xiao-Song; Fang, Xiao-Wei; Ma, Kai-Xia; Wu, Shao-Hua","title":"Five new guaiane sesquiterpenes from the endophytic fungus Xylaria sp. YM 311647 of Azadirachta indica","journal":"Chemistry and Biodiversity","year":2015,"volume":"12","issue":"8","pages":"1281-1286"},"origin_organism":{"id":1704,"type":"Fungus","genus":"Xylaria","species":"sp. YM 311647","taxon":{"id":1016,"name":"Xylaria","rank":"genus","taxon_db":"mycobank","external_id":"5832","ncbi_id":37991,"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":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1005,"name":"Xylariaceae","rank":"family","taxon_db":"mycobank","external_id":"81528","ncbi_id":37990}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbdv.201400405","structure_smiles":"C[C@]1(CC[C@H](C[C@@H]2[C@H]1[C@H](C[C@@]2(C)O)O)C(C)(CO)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014539"}],"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][C@]1(O)C[C@@](C)(O)[C@]2([H])C[C@@]([H])(CC[C@@](C)(O)[C@]12[H])C(C)(O)CO","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=IXFRQVRAVLEFDG-KYHUKMSWSA-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","Chemical entities","Cyclic alcohols and derivatives","Guaianes","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Primary alcohols","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 guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.","substituents":["Guaiane sesquiterpenoid","Tertiary alcohol","Cyclic alcohol","Secondary alcohol","Polyol","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002874","name":"Guaianes","chemont_id":"CHEMONTID:0002874","description":"Sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively."},"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Guaiane sesquiterpenoids (PR010341)","Prenol Lipids (PR)","C15 isoprenoids (sesquiterpenes) (PR0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Guaiane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}