{"id":13053,"npaid":"NPA013053","original_name":"DEHP","mol_formula":"C24H38O4","mol_weight":"390.5640","exact_mass":"390.2770","inchikey":"BJQHLKABXJIVAM-UHFFFAOYSA-N","smiles":"CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC","cluster_id":4831,"node_id":3490,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3","m_plus_h":"391.2843","m_plus_na":"413.2662","origin_reference":{"doi":"10.7164/antibiotics.47.201","pmid":8150716,"authors":"AMADE, P.; MALLEA, M.; BOUAÏCHA, N.","title":"ISOLATION, STRUCTURAL IDENTIFICATION AND BIOLOGICAL ACTIVITY OF TWO METABOLITES PRODUCED BY Penicillium olsonii BAINIER AND SARTORY","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"2","pages":"201-208"},"origin_organism":{"id":3170,"type":"Fungus","genus":"Penicillium","species":"olsonii BAINIER AND S","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.47.201","structure_smiles":"CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106177%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula SIRIUS: C20H46N6O3 / BUDDY: C24H50O5) with delta m/z 28.083 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000086068%1%MLS001333174-01!BIS-(2-ETHYLHEXYL)&PHTHALATE117-81-7"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136650%3%Spectral&Match&to&Bis(2-ethylhexyl)&phthalate&from&NIST14"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000216417%3%Bis(2-ethylhexyl)&phthalate"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000841580%3%MassbankEU:SM818501&Di(2-ethylhexyl)phthalate&(DEHP)|DEHP|Bis(2-ethylhexyl)&benzene-1,2-dicarboxylate"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579924%1%Di(2-ethylhexyl)phthalate&(DEHP)"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151147%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C26H45NO4 / BUDDY: C26H45NO4) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151151%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C42H77N7O3 / BUDDY: C46H81NO5) with delta m/z 337.334 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135063%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135093%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135288%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136247%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136704%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137685%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137830%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138625%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003139719%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003139964%Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005720581%BIS(2-ETHYLHEXYL)PHTHALATE%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010109104%DEHP CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010109105%DEHP CollisionEnergy:102040%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010120445%DEHP CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010120446%DEHP CollisionEnergy:205060%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945969%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula: C12H14O4) with delta m/z -168.188 (putative explanation: Brij 35 synthetic polymer terminus (reverse); atomic difference: -12C,-24H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945970%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula: C16H22O4) with delta m/z -112.125 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945971%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula: C20H36O4) with delta m/z -50.015 (putative explanation: Phe->Pro substitution; atomic difference: -4C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945972%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula: C22H42O4) with delta m/z -19.969 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945973%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula: C19H41N3O6) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945974%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula: C20H46N6O3) with delta m/z 28.083 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009945975%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula: C26H45NO4) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990901%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C18H32O) with delta m/z -126.032 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990903%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C16H26N3O3) with delta m/z -82.078 (putative explanation: nan (reverse); atomic difference: -6C,-10H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990904%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C15H31NO4P) with delta m/z -70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain (reverse)|nan (reverse); atomic difference: -5C,-10H|-5C,-10H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990907%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C13H34N5O5) with delta m/z -50.015 (putative explanation: Phe->Pro substitution; atomic difference: -4C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990911%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C16H32N6O5) with delta m/z -2.032 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990920%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: unknown) with delta m/z 0.948 (putative explanation: Lys->Glu substitution; atomic difference: -1C,-5H,-1N,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990933%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C25H40O4) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990935%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C24H41NO4) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990936%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C21H46N2O4) with delta m/z 17.099 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990938%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C28H46O2) with delta m/z 24.072 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990941%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C24H41NO5) with delta m/z 33.022 (putative explanation: unspecified; atomic difference: 3H,1N,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990942%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C26H50O4) with delta m/z 36.093 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990944%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C26H45NO4) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009990948%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula: C42H77N7O3) with delta m/z 337.334 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006679948%BIS(2-ETHYLHEXYL)PHTHALATE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006684445%BIS(2-ETHYLHEXYL)PHTHALATE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006684507%BIS(2-ETHYLHEXYL)PHTHALATE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006684692%BIS(2-ETHYLHEXYL)PHTHALATE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106172%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula SIRIUS: C12H14O4 / BUDDY: C12H14O4) with delta m/z -168.188 (putative explanation: Brij 35 synthetic polymer terminus (reverse); atomic difference: -12C,-24H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106173%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula SIRIUS: C16H22O4 / BUDDY: C16H22O4) with delta m/z -112.125 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106174%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula SIRIUS: C20H36O4 / BUDDY: C20H36O4) with delta m/z -50.015 (putative explanation: Phe->Pro substitution; atomic difference: -4C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106175%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula SIRIUS: C22H42O4 / BUDDY: C22H42O4) with delta m/z -19.969 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106176%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula SIRIUS: C19H41N3O6 / BUDDY: C24H41NO4) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000574967%3%Bis(2-ethylhexyl)&phthalate"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106178%Suspect related to Di(2-ethylhexyl)phthalate (DEHP) (predicted molecular formula SIRIUS: C26H45NO4 / BUDDY: C26H45NO4) with delta m/z 45.058 (putative explanation: unspecified; atomic difference: 2C,7H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151104%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C18H32O / BUDDY: C18H32O) with delta m/z -126.032 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151106%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C16H26N3O3 / BUDDY: C18H28O4) with delta m/z -82.078 (putative explanation: nan (reverse); atomic difference: -6C,-10H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151107%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C15H31NO4P / BUDDY: C19H28O4) with delta m/z -70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain (reverse)|nan (reverse); atomic difference: -5C,-10H|-5C,-10H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151110%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C13H34N5O5 / BUDDY: C20H36O4) with delta m/z -50.015 (putative explanation: Phe->Pro substitution; atomic difference: -4C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151114%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C16H32N6O5 / BUDDY: C20H36O7) with delta m/z -2.032 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151123%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 0.948 (putative explanation: Lys->Glu substitution; atomic difference: -1C,-5H,-1N,2O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151136%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C25H40O4 / BUDDY: C25H40O4) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151138%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C24H41NO4 / BUDDY: C24H41NO4) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151139%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C21H46N2O4 / BUDDY: C26H49NO2) with delta m/z 17.099 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151141%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C28H46O2 / BUDDY: C28H46O2) with delta m/z 24.072 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151144%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C24H41NO5 / BUDDY: C24H41NO5) with delta m/z 33.022 (putative explanation: unspecified; atomic difference: 3H,1N,1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012151145%Suspect related to Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 (predicted molecular formula SIRIUS: C26H50O4 / BUDDY: C26H50O4) with delta m/z 36.093 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0022766"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=BJQHLKABXJIVAM-UHFFFAOYSA-N"}],"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":"CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC","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=BJQHLKABXJIVAM-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","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"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 benzoic acid esters. These are ester derivatives of benzoic acid.","substituents":["Benzoate ester","Benzoyl","Dicarboxylic acid or derivatives","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/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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":[{"source":"CHEBI","source_id":"CHEBI:17747","annotations":["diester","phthalate ester"]},{"source":"KEGG","source_id":"C03690","annotations":["Phthalates"]},{"source":"META CYC","source_id":"BIS2-ETHYLHEXYLPHTHALATE","annotations":["a small molecule"]}],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzoate ester (CHEBI:36054)","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":[],"pathway_results":[],"superclass_results":[]}}