{"id":6476,"npaid":"NPA006476","original_name":"Peribysin F","mol_formula":"C15H26O4","mol_weight":"270.3690","exact_mass":"270.1831","inchikey":"RTBNMMDNDLUIDB-NPEPDHPWSA-N","smiles":"C=C(CO)[C@]1(O)[C@H](O)C[C@@H]2CCC[C@@H](C)[C@]2(C)[C@H]1O","cluster_id":2461,"node_id":1931,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H26O4/c1-9-5-4-6-11-7-12(17)15(19,10(2)8-16)13(18)14(9,11)3/h9,11-13,16-19H,2,4-8H2,1,3H3/t9-,11+,12-,13-,14+,15+/m1/s1","m_plus_h":"271.1904","m_plus_na":"293.1723","origin_reference":{"doi":"10.1038/ja.2005.21","pmid":15895526,"authors":"Yamada, Takeshi; Doi, Mitsunobu; Miura, Atsuko; Harada, Waka; Hiramura, Mika; Minoura, Katsuhiko; Tanaka, Reiko; Numata, Atsushi","title":"Absolute Stereostructures of Cell-adhesion Inhibitors, Peribysins A, E, F and G, Produced by a Sea Hare-derived Periconia sp","journal":"Journal of Antibiotics","year":2005,"volume":"58","issue":"3","pages":"185-191"},"origin_organism":{"id":1826,"type":"Fungus","genus":"Periconia","species":"byssoides","taxon":{"id":721,"name":"Periconia","rank":"genus","taxon_db":"mycobank","external_id":"9263","ncbi_id":97971,"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":720,"name":"Periconiaceae","rank":"family","taxon_db":"mycobank","external_id":"81124","ncbi_id":1898439}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/acs.orglett.0c00857","structure_smiles":"C=C(CO)[C@]1(O)[C@H](O)C[C@@H]2CCC[C@@H](C)[C@]2(C)[C@H]1O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1038/ja.2005.21","structure_smiles":"C[C@H]1CCC[C@H]2[C@@]1([C@@H]([C@]([C@H](C2)O)(C(=C)CO)O)O)C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.orglett.0c00857","structure_smiles":"C=C(CO)[C@]1(O)[C@H](O)C[C@@H]2CCC[C@@H](C)[C@]2(C)[C@H]1O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005849"}],"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":"C[C@H]1CCC[C@@H]2C[C@H](O)[C@@](O)([C@@H](O)[C@]12C)C(=C)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=RTBNMMDNDLUIDB-VSDVIHSJSA-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","Cyclitols and derivatives","Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids","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 eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.","substituents":["Eremophilane sesquiterpenoid","Cyclitol or derivatives","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/C0003655","name":"Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids","chemont_id":"CHEMONTID:0003655","description":"Sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002509","name":"Cyclitols and derivatives","chemont_id":"CHEMONTID:0002509","description":"Compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom."},{"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/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":["organooxygen compound (CHEBI:36963)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","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)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Eremophilane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}