{"id":22177,"npaid":"NPA022177","original_name":"Lobariether A","mol_formula":"C20H18O9","mol_weight":"402.3550","exact_mass":"402.0951","inchikey":"QECYITLUHSSOGN-FQEVSTJZSA-N","smiles":"CC1=CC(=C2CO[C@@H]3C4=C(C(=C(C(=C4OC2=C1C(=O)OC)O)C)O)C(=O)O3)OC","cluster_id":10,"node_id":10,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H18O9/c1-7-5-10(25-3)9-6-27-20-13-12(19(24)29-20)14(21)8(2)15(22)17(13)28-16(9)11(7)18(23)26-4/h5,20-22H,6H2,1-4H3/t20-/m0/s1","m_plus_h":"403.1024","m_plus_na":"425.0843","origin_reference":{"doi":"10.1021/acs.jnatprod.6b00465","pmid":28181807,"authors":"Nguyen, Dung M. T.; Do, Lien M. T.; Nguyen, Vy T.; Chavasiri, Warinthorn; Mortier, Jacques; Nguyen, Phung P. K.","title":"Phenolic Compounds from the Lichen Lobaria orientalis","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"2","pages":"261-268"},"origin_organism":{"id":7129,"type":"Fungus","genus":"Lobaria","species":"orientalis","taxon":{"id":863,"name":"Lobaria","rank":"genus","taxon_db":"mycobank","external_id":"2907","ncbi_id":63752,"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":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":859,"name":"Peltigerales","rank":"order","taxon_db":"mycobank","external_id":"90492","ncbi_id":388450},{"id":862,"name":"Lobariaceae","rank":"family","taxon_db":"mycobank","external_id":"80962","ncbi_id":129109}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.6b00465","structure_smiles":"CC1=CC(=C2CO[C@@H]3C4=C(C(=C(C(=C4OC2=C1C(=O)OC)O)C)O)C(=O)O3)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001396"},{"external_db_name":"npmrd","external_db_code":"NP0016157"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H][C@]12OC(=O)C3=C1C(OC1=C(C(=O)OC)C(C)=CC(OC)=C1CO2)=C(O)C(C)=C3O","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=QECYITLUHSSOGN-FQEVSTJZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["Acetals","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzofuranones","Benzofurans","Benzoic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diarylethers","Dicarboxylic acids and derivatives","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Isobenzofuranones","Isocoumarans","Lactones","Methoxybenzoic acids and derivatives","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","P-methoxybenzoic acids and derivatives","Phenol ethers","Phthalides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.","substituents":["P-methoxybenzoic acid or derivatives","Dihydroxybenzoic acid","Diaryl ether","Isobenzofuranone","Phthalide","Benzofuranone","Isocoumaran","Anisole","Alkyl aryl ether","Benzenoid","Dicarboxylic acid or derivatives","Vinylogous acid","Methyl ester","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Acetal","Organic oxide","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002463","name":"Diarylethers","chemont_id":"CHEMONTID:0002463","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002346","name":"P-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002346","description":"Benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001873","name":"Phthalides","chemont_id":"CHEMONTID:0001873","description":"Compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001578","name":"Benzofuranones","chemont_id":"CHEMONTID:0001578","description":"Organic compounds containing a benzene ring fused to a furanone."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzoic acid (CHEBI:25238)","2-benzofurans (CHEBI:38831)","hydroxybenzoic acid (CHEBI:24676)","benzofurans (CHEBI:35259)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic ester (CHEBI:33308)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsides and depsidones"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}