{"id":15282,"npaid":"NPA015282","original_name":"Dimethyl terephthalate","mol_formula":"C10H10O4","mol_weight":"194.1860","exact_mass":"194.0579","inchikey":"WOZVHXUHUFLZGK-UHFFFAOYSA-N","smiles":"COC(=O)C1=CC=C(C=C1)C(=O)OC","cluster_id":5349,"node_id":3807,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3","m_plus_h":"195.0652","m_plus_na":"217.0471","origin_reference":{"doi":"10.1002/jobm.200800093","pmid":18798172,"authors":"Gallo, Margareth B. C.; Chagas, Fernanda O.; Almeida, Marília O.; Macedo, Cláudia C.; Cavalcanti, Bruno C.; Barros, Francisco W. A.; Moraes, Manoel O. de; Costa-Lotufo, Letícia V.; Pessoa, Cláudia; Bastos, Jairo K.; Pupo, Mônica T.","title":"Endophytic fungi found in association with Smallanthus sonchifolius (Asteraceae) as resourceful producers of cytotoxic bioactive natural products","journal":"Journal of Basic Microbiology","year":2009,"volume":"49","issue":"2","pages":"142-151"},"origin_organism":{"id":375,"type":"Fungus","genus":"Unknown-fungus","species":"sonchifolius (Asteraceae)","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/jobm.200800093","structure_smiles":"COC(=O)C1=CC=C(C=C1)C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005762283%Massbank:LU078306 Dimethyl terephthalate|dimethyl benzene-1,4-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005765633%Massbank:LU078302 Dimethyl terephthalate|dimethyl benzene-1,4-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005767109%Massbank:LU078305 Dimethyl terephthalate|dimethyl benzene-1,4-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005767190%Massbank:LU078301 Dimethyl terephthalate|dimethyl benzene-1,4-dicarboxylate%3"},{"external_db_name":"npmrd","external_db_code":"NP0007991"}],"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":"COC(=O)C1=CC=C(C=C1)C(=O)OC","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=WOZVHXUHUFLZGK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-phthalic acid and derivatives","Phthalate esters","Phthalic acid and derivatives","p-Phthalate esters"],"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 p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.","substituents":["Para-phthalic acid ester","Para_phthalic_acid","Benzoate ester","Benzoyl","Dicarboxylic acid or derivatives","Methyl ester","Carboxylic acid ester","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004012","name":"p-Phthalate esters","chemont_id":"CHEMONTID:0004012","description":"Ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001105","name":"Phthalic acid and derivatives","chemont_id":"CHEMONTID:0001105","description":"Compounds containing a phthalic acid moiety (or a derivative thereof), which is a benzene ring bearing a carboxylic acid group at two different ring positions. Isomers of phthalic acid include meta-phthalic acid (benzene-1,3-dioic acid), ortho-phthalic acid (benzene-1,2-dioic acid), and para-phthalic acid (benzene-1,4-dioic acid)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004009","name":"Phthalate esters","chemont_id":"CHEMONTID:0004009","description":"Ester derivatives of phthalic acids, which are based on a benzene dicarboxylic acid skeleton."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001108","name":"P-phthalic acid and derivatives","chemont_id":"CHEMONTID:0001108","description":"Compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenedicarboxylic acid (CHEBI:26094)","benzoate ester (CHEBI:36054)","carbonyl compound (CHEBI:36586)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phthalate ester (CHEBI:35484)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Simple phenolic acids"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Phenolic acids (C6-C1)"]}}