{"id":10640,"npaid":"NPA010640","original_name":"Aflatoxin b2","mol_formula":"C17H14O6","mol_weight":"314.2930","exact_mass":"314.0790","inchikey":"WWSYXEZEXMQWHT-UHFFFAOYSA-N","smiles":"COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1","cluster_id":672,"node_id":7,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3","m_plus_h":"315.0863","m_plus_na":"337.0682","origin_reference":{"doi":"10.1126/science.142.3596.1191","pmid":14072177,"authors":"CHANG, S B; ABDEL-KADER, M M; WICK, E L; WOGAN, G N","title":"AFLATOXIN B2: CHEMICAL IDENTITY AND BIOLOGICAL ACTIVITY","journal":"Science","year":1963,"volume":"142","issue":"3596","pages":"1191-1192"},"origin_organism":{"id":1340,"type":"Fungus","genus":"Aspergillus","species":"flavus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":["10.1021/ja054503m"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1126/science.142.3596.1191","structure_smiles":"COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00003061495%3%aflatoxin&B2"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003740015%3%aflatoxin&B2"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005775864%Massbank:AU596303 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005776646%Massbank:AU596335 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727070%Massbank:AC000030 Aflatoxin B2|(6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727168%Massbank:AC000029 Aflatoxin B2|(6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727171%Massbank:AC000026 Aflatoxin B2|(6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727494%Massbank:AC000027 Aflatoxin B2|(6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727604%Massbank:AC000031 Aflatoxin B2|(6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727741%Massbank:AC000028 Aflatoxin B2|(6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772472%Massbank:AU596301 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005772526%Massbank:AU596302 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773518%Massbank:AU596304 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773683%Massbank:AU596334 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005774149%Massbank:AU596332 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005774708%Massbank:AU596333 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005775730%Massbank:AU596300 Aflatoxin B2|Dihydroaflatoxin B1|11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione%3"},{"external_db_name":"npmrd","external_db_code":"NP0004829"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=WWSYXEZEXMQWHT-UHFFFAOYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000145","name":"Coumarins and derivatives","chemont_id":"CHEMONTID:0000145","description":"Polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one)."},"smiles":"COc1cc2OC3OCCC3c2c2oc(=O)c3C(=O)CCc3c12","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=WWSYXEZEXMQWHT-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000358","name":"Furanocoumarins","chemont_id":"CHEMONTID:0000358","description":"Polycyclic aromatic compounds containing a furan ring fused to a coumarin moiety."},"ancestors":["1-benzopyrans","Acetals","Aflatoxins","Alkyl aryl ethers","Angular furanocoumarins","Anisoles","Aryl alkyl ketones","Aryl ketones","Benzenoids","Benzopyrans","Carbonyl compounds","Chemical entities","Coumarans","Coumarins and derivatives","Difurocoumarins","Difurocoumarocyclopentenones","Ethers","Furanocoumarins","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.","substituents":["Difurocoumarocyclopentenone","Difurocoumarin","Benzopyran","1-benzopyran","Coumaran","Anisole","Aryl alkyl ketone","Aryl ketone","Alkyl aryl ether","Pyranone","Pyran","Benzenoid","Heteroaromatic compound","Tetrahydrofuran","Lactone","Ketone","Acetal","Organoheterocyclic compound","Ether","Oxacycle","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001532","name":"Difurocoumarocyclopentenones","chemont_id":"CHEMONTID:0001532","description":"Polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002568","name":"Angular furanocoumarins","chemont_id":"CHEMONTID:0002568","description":"Furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000149","name":"Aflatoxins","chemont_id":"CHEMONTID:0000149","description":"Difuranocoumarin derivatives in which the coumarin is fused to either a cyclopentenone (difurocoumarocyclopentenone series) or a lactone (difurocoumarolactone series)."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001536","name":"Difurocoumarins","chemont_id":"CHEMONTID:0001536","description":"Polycyclic aromatic compounds containing difurocoumarin moiety consisting of a system of two fused furan rings, which is linked to the benzene ring of a coumarin."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"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/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},{"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/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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":[{"source":"META CYC","source_id":"CPD-10177","annotations":["a secondary metabolite"]}],"predicted_chebi_terms":["coumarins (CHEBI:23403)","1-benzopyran (CHEBI:38443)","1-benzofurans (CHEBI:38830)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","pyrans (CHEBI:26407)","ether (CHEBI:25698)","furanocoumarin (CHEBI:24128)","aflatoxin (CHEBI:22271)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Aflatoxins and related substances (PK10)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Aflatoxins"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}