{"id":138,"npaid":"NPA000138","original_name":"F-11334-B1","mol_formula":"C11H14O3","mol_weight":"194.2300","exact_mass":"194.0943","inchikey":"FPQNIOJCFXSRSC-AATRIKPKSA-N","smiles":"CC(C)(/C=C/C1=C(C=CC(=C1)O)O)O","cluster_id":117,"node_id":111,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14O3/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h3-7,12-14H,1-2H3/b6-5+","m_plus_h":"195.1016","m_plus_na":"217.0835","origin_reference":{"doi":"10.7164/antibiotics.52.827","pmid":10726931,"authors":"TANAKA, MASAHIRO; NARA, FUTOSHI; YAMASATO, YOKO; ONO, YASUNORI; OGITA, TAKESHI","title":"F-11334s, New Inhibitors of Membrane-bound Neutral Sphingomyelinase","journal":"Journal of Antibiotics","year":1999,"volume":"52","issue":"9","pages":"827-830"},"origin_organism":{"id":129,"type":"Fungus","genus":"Acremonium","species":"murorum","taxon":{"id":900,"name":"Acremonium","rank":"genus","taxon_db":"mycobank","external_id":"7028","ncbi_id":159075,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.52.827","structure_smiles":"CC(C)(/C=C/C1=C(C=CC(=C1)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003220"}],"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":"CC(C)(O)\\C=C\\C1=C(O)C=CC(O)=C1","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=FPQNIOJCFXSRSC-AATRIKPKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001534","name":"Quinone and hydroquinone lipids","chemont_id":"CHEMONTID:0001534","description":"Lipids structurally characterized by the presence of a quinone or hydroquinone moiety."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Benzene and substituted derivatives","Benzenediols","Benzenoids","Chemical entities","Cinnamyl alcohols","Hydrocarbon derivatives","Hydroquinones","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylpropanoids and polyketides","Prenol lipids","Prenylated hydroquinones","Quinone and hydroquinone lipids","Styrenes","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 prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain.","substituents":["Prenylbenzoquinol","Cinnamyl alcohol","Styrene","Hydroquinone","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Tertiary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002801","name":"Prenylated hydroquinones","chemont_id":"CHEMONTID:0002801","description":"Quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002754","name":"Cinnamyl alcohols","chemont_id":"CHEMONTID:0002754","description":"Aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000136","name":"Hydroquinones","chemont_id":"CHEMONTID:0000136","description":"Compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenylpropanoid (CHEBI:26004)","styrenes (CHEBI:26799)","hydroquinones (CHEBI:24646)","phenols (CHEBI:33853)","tertiary alcohol (CHEBI:26878)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzenediols (CHEBI:33570)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Quinones and hydroquinones (PR02)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}