{"id":14300,"npaid":"NPA014300","original_name":"Aflatoxin G1","mol_formula":"C17H12O7","mol_weight":"328.2760","exact_mass":"328.0583","inchikey":"XWIYFDMXXLINPU-RBHXEPJQSA-N","smiles":"COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@H]5C=CO[C@H]5OC4=C1","cluster_id":672,"node_id":7,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m1/s1","m_plus_h":"329.0656","m_plus_na":"351.0475","origin_reference":{"doi":"10.1021/ja01082a031","pmid":14284616,"authors":"Asao, Toyonobu; Büchi, G; Abdel-Kader, MM; Chang, SB; Wick, Emily L; Wogan, GN","title":"The structures of aflatoxins B and G1","journal":"Journal of the American Chemical Society","year":1965,"volume":"87","issue":"4","pages":"882-886"},"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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja01082a031","structure_smiles":"COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@H]5C=CO[C@H]5OC4=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000004"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003741080%3%aflatoxin&G1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003061496%3%aflatoxin&G1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005776212%Massbank:AU596436 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005776594%Massbank:AU596401 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727069%Massbank:AC000033 Aflatoxin G1|5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727337%Massbank:AC000034 Aflatoxin G1|5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727437%Massbank:AC000032 Aflatoxin G1|5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727738%Massbank:AC000036 Aflatoxin G1|5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727765%Massbank:AC000035 Aflatoxin G1|5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005727779%Massbank:AC000037 Aflatoxin G1|5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773338%Massbank:AU596435 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773406%Massbank:AU596434 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773513%Massbank:AU596402 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773575%Massbank:AU596400 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773639%Massbank:AU596432 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005773641%Massbank:AU596404 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005775838%Massbank:AU596433 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005775974%Massbank:AU596403 Aflatoxin G1|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione%3"},{"external_db_name":"npmrd","external_db_code":"NP0004842"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=XWIYFDMXXLINPU-RBHXEPJQSA-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":"COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C2[C@H]3C=CO[C@H]3OC2=C1","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=XWIYFDMXXLINPU-RBHXEPJQSA-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","Benzenoids","Benzopyrans","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Coumarans","Coumarins and derivatives","Difurocoumarolactones","Dihydrofurans","Ethers","Furanocoumarins","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenylpropanoids and polyketides","Pyranones and derivatives","Pyrans"],"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 difurocoumarolactones. These are polycyclic aromatic compounds containing a delta-valerolactone ring fused to the coumarin moiety of the difurocoumarin skeleton.","substituents":["Difurocoumarolactone","Benzopyran","1-benzopyran","Coumaran","Anisole","Alkyl aryl ether","Pyranone","Benzenoid","Pyran","Heteroaromatic compound","Dihydrofuran","Carboxylic acid ester","Lactone","Acetal","Carboxylic acid derivative","Oxacycle","Organoheterocyclic compound","Ether","Monocarboxylic acid or derivatives","Organic oxide","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001533","name":"Difurocoumarolactones","chemont_id":"CHEMONTID:0001533","description":"Polycyclic aromatic compounds containing a delta-valerolactone 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/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/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/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/C0001983","name":"Dihydrofurans","chemont_id":"CHEMONTID:0001983","description":"Compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond."},{"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/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/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/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/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":["1-benzopyran (CHEBI:38443)","1-benzofurans (CHEBI:38830)","methoxybenzene (CHEBI:51683)","pyranone (CHEBI:37963)","aromatic ether (CHEBI:35618)","organic aromatic compound (CHEBI:33659)","dihydrofuran (CHEBI:51659)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","acetal (CHEBI:59769)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","coumarins (CHEBI:23403)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzopyran (CHEBI:22727)","benzenoid aromatic compound (CHEBI:33836)","pyrans (CHEBI:26407)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","furanocoumarin (CHEBI:24128)","aflatoxin (CHEBI:22271)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Aflatoxins and related substances (PK10)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Aflatoxins","Simple coumarins"],"pathway_results":["Polyketides","Shikimates and Phenylpropanoids"],"superclass_results":["Chromanes","Coumarins"]}}