{"id":17700,"npaid":"NPA017700","original_name":"O-Methyltyrosol acetate","mol_formula":"C11H14O3","mol_weight":"194.2300","exact_mass":"194.0943","inchikey":"OBGXWJYYWCNXIT-UHFFFAOYSA-N","smiles":"CC(=O)OCCC1=CC=C(C=C1)OC","cluster_id":64,"node_id":60,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14O3/c1-9(12)14-8-7-10-3-5-11(13-2)6-4-10/h3-6H,7-8H2,1-2H3","m_plus_h":"195.1016","m_plus_na":"217.0835","origin_reference":{"doi":"10.1021/np070605+","pmid":18314959,"authors":"Elbandy, Mohamed; Shinde, Pramod B.; Dang, Hung The; Hong, Jongki; Bae, Kyung Sook; Jung, Jee H.","title":"Furan Metabolites from the Sponge-Derived Yeast Pichia membranifaciens","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"5","pages":"869-872"},"origin_organism":{"id":2393,"type":"Fungus","genus":"Pichia","species":"membranifaciens","taxon":{"id":1328,"name":"Pichia","rank":"genus","taxon_db":"mycobank","external_id":"4095","ncbi_id":4919,"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":1319,"name":"Saccharomycetes","rank":"class","taxon_db":"mycobank","external_id":"90791","ncbi_id":4891},{"id":1320,"name":"Saccharomycetales","rank":"order","taxon_db":"mycobank","external_id":"90510","ncbi_id":4892},{"id":1326,"name":"Saccharomycetaceae","rank":"family","taxon_db":"mycobank","external_id":"81248","ncbi_id":4893}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np070605+","structure_smiles":"CC(=O)OCCC1=CC=C(C=C1)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007629"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"COc1ccc(CCOC(C)=O)cc1","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=OBGXWJYYWCNXIT-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000139","name":"Tyrosols and derivatives","chemont_id":"CHEMONTID:0000139","description":"Compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group."},"ancestors":["Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Tyrosols and derivatives"],"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 tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.","substituents":["Tyrosol derivative","Phenoxy compound","Anisole","Methoxybenzene","Phenol ether","Alkyl aryl ether","Monocyclic benzene moiety","Carboxylic acid ester","Carboxylic acid derivative","Ether","Monocarboxylic acid or derivatives","Organic oxygen compound","Carbonyl group","Hydrocarbon derivative","Organooxygen compound","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000139","name":"Tyrosols and derivatives","chemont_id":"CHEMONTID:0000139","description":"Compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group."},"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/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenols (CHEBI:33853)","alcohol (CHEBI:30879)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Phenylethanoids"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Phenylethanoids (C6-C2)"]}}