{"id":9146,"npaid":"NPA009146","original_name":"(E)-2-(hydroxymethyl)-3-(4-hydroxypent-1-enyl)phenol","mol_formula":"C12H16O3","mol_weight":"208.2570","exact_mass":"208.1099","inchikey":"HCGXNPIBSQYRLJ-OSOUNJMWSA-N","smiles":"C[C@H](C/C=C/C1=C(C(=CC=C1)O)CO)O","cluster_id":80,"node_id":75,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3/b5-2+/t9-/m1/s1","m_plus_h":"209.1172","m_plus_na":"231.0991","origin_reference":{"doi":"10.1021/np2005665","pmid":21942847,"authors":"Kesting, Julie R.; Olsen, Lars; Staerk, Dan; Tejesvi, Mysore V.; Kini, Kukkundoor R.; Prakash, Harishchandra S.; Jaroszewski, Jerzy W.","title":"Production of unusual dispiro metabolites in Pestalotiopsis virgatula endophyte cultures: HPLC-SPE-NMR, electronic circular dichroism, and time-dependent density-functional computation study","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"10","pages":"2206-2215"},"origin_organism":{"id":381,"type":"Fungus","genus":"Pestalotiopsis","species":"virgatula","taxon":{"id":1041,"name":"Pestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"9272","ncbi_id":37840,"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":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1036,"name":"Sporocadaceae","rank":"family","taxon_db":"mycobank","external_id":"81408","ncbi_id":1812776}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np2005665","structure_smiles":"C[C@H](C/C=C/C1=C(C(=CC=C1)O)CO)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010348"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"C[C@@H](O)C\\C=C\\C1=C(CO)C(O)=CC=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=HCGXNPIBSQYRLJ-OSOUNJMWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000033","name":"Benzyl alcohols","chemont_id":"CHEMONTID:0000033","description":"Organic compounds containing the phenylmethanol substructure."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzyl alcohols","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols","Primary alcohols","Secondary alcohols","Styrenes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzyl alcohols. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:69696","annotations":["olefinic compound"]}],"predicted_chebi_terms":["styrenes (CHEBI:26799)","phenols (CHEBI:33853)","secondary alcohol (CHEBI:35681)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","benzyl alcohols (CHEBI:22743)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple aromatic polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}