{"id":18751,"npaid":"NPA018751","original_name":"Terricolyne","mol_formula":"C11H12O3","mol_weight":"192.2140","exact_mass":"192.0786","inchikey":"MWNWDGVAPVLTNK-JTQLQIEISA-N","smiles":"C#C[C@@H](COC1=CC=C(C=C1)CO)O","cluster_id":4864,"node_id":3504,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H12O3/c1-2-10(13)8-14-11-5-3-9(7-12)4-6-11/h1,3-6,10,12-13H,7-8H2/t10-/m0/s1","m_plus_h":"193.0859","m_plus_na":"215.0678","origin_reference":{"doi":"10.1021/np900512k","pmid":19795843,"authors":"Zhang, Fan; Liu, Shuchun; Lu, Xinhua; Guo, Liangdong; Zhang, Hua; Che, Yongsheng","title":"Allenyl and alkynyl phenyl ethers from the endolichenic fungus Neurospora terricola","journal":"Journal of Natural Products","year":2009,"volume":"72","issue":"10","pages":"1782-1785"},"origin_organism":{"id":134,"type":"Fungus","genus":"Neurospora","species":"terricola","taxon":{"id":1070,"name":"Neurospora","rank":"genus","taxon_db":"mycobank","external_id":"3502","ncbi_id":5140,"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":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1067,"name":"Sordariaceae","rank":"family","taxon_db":"mycobank","external_id":"81384","ncbi_id":5148}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np900512k","structure_smiles":"C#C[C@@H](COC1=CC=C(C=C1)CO)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008782"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},"smiles":"OCC1=CC=C(OC[C@@H](O)C#C)C=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=MWNWDGVAPVLTNK-JTQLQIEISA-N","subclass":null,"ancestors":["Acetylides","Alcohols and polyols","Alkyl aryl ethers","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzyl alcohols","Carbides","Chemical entities","Ethers","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenoxy compounds","Primary alcohols","Secondary alcohols"],"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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.","substituents":["Phenoxy compound","Phenol ether","Benzyl alcohol","Alkyl aryl ether","Monocyclic benzene moiety","Secondary alcohol","Acetylide","Ether","Organic oxygen compound","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000033","name":"Benzyl alcohols","chemont_id":"CHEMONTID:0000033","description":"Organic compounds containing the phenylmethanol substructure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"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/C0004478","name":"Acetylides","chemont_id":"CHEMONTID:0004478","description":"Compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon."},{"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."},{"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":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","benzyl alcohols (CHEBI:22743)","aromatic ether (CHEBI:35618)","secondary alcohol (CHEBI:35681)","acetylide (CHEBI:73478)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Fatty alcohols"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}