{"id":32804,"npaid":"NPA032804","original_name":"Brasiliamide A","mol_formula":"C24H26N2O6","mol_weight":"438.4800","exact_mass":"438.1791","inchikey":"HATJVFBKNDNVNS-MOSHPQCFSA-N","smiles":"COC1=CC(C/C(=C/NC(C)=O)N(CC(=O)CC2=CC=CC=C2)C(C)=O)=CC2=C1OCO2","cluster_id":9481,"node_id":6346,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/b20-13-","m_plus_h":"439.1864","m_plus_na":"461.1683","origin_reference":{"doi":"10.1271/bbb.66.1697","pmid":12353630,"authors":"Fujita, Tomoyuki; Makishima, Daisuke; Akiyama, Kohki; Hayashi, Hideo","title":"New convulsive compounds, Brasiliamides A and B, from Penicillium brasilianum Batista JV-379","journal":"Bioscience Biotechnology and Biochemistry","year":2002,"volume":"66","issue":"8","pages":"1697-1705"},"origin_organism":{"id":3836,"type":"Fungus","genus":"Penicillium","species":"brasilianum Batista JV-379","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":"10.1271/bbb.66.1697","structure_smiles":"COC1=CC(C/C(=C/NC(C)=O)N(CC(=O)CC2=CC=CC=C2)C(C)=O)=CC2=C1OCO2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002278"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000853625%NCGC00381286-01_C24H26N2O6_Acetamide, N-[(Z)-2-(acetylamino)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethenyl]-N-(2-oxo-3-phenylpropyl)-%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972859%Suspect related to NCGC00381286-01_C24H26N2O6_Acetamide, N-[(Z)-2-(acetylamino)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethenyl]-N-(2-oxo-3-phenylpropyl)- (predicted molecular formula: C22H21NO5) with delta m/z -59.037 (putative explanation: nan (reverse)|Propionate labeling reagent heavy form (+3amu), N-term & K (reverse)|nan (reverse); atomic difference: -2C,-5H,-1N,-1O|-3C[13],-4H,-1O|-3H,-4N)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133062%Suspect related to NCGC00381286-01_C24H26N2O6_Acetamide, N-[(Z)-2-(acetylamino)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethenyl]-N-(2-oxo-3-phenylpropyl)- (predicted molecular formula SIRIUS: C22H21NO5 / BUDDY: C22H21NO5) with delta m/z -59.037 (putative explanation: nan (reverse)|Propionate labeling reagent heavy form (+3amu), N-term & K (reverse)|nan (reverse); atomic difference: -2C,-5H,-1N,-1O|-3C[13],-4H,-1O|-3H,-4N) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0331304"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000296","name":"Benzodioxoles","chemont_id":"CHEMONTID:0000296","description":"Organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms."},"smiles":"COC1=CC(C\\C(=C\\NC(C)=O)N(CC(=O)CC2=CC=CC=C2)C(C)=O)=CC2=C1OCO2","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=HATJVFBKNDNVNS-MOSHPQCFSA-N","subclass":null,"ancestors":["Acetals","Acetamides","Aldehydes","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzodioxoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenol ethers","Secondary carboxylic acid amides","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.","substituents":["Benzodioxole","Anisole","Alkyl aryl ether","Monocyclic benzene moiety","Benzenoid","Acetamide","Tertiary carboxylic acid amide","Carboxamide group","Ketone","Secondary carboxylic acid amide","Acetal","Carboxylic acid derivative","Ether","Oxacycle","Aldehyde","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organopnictogen compound","Organic nitrogen compound","Organic oxygen compound","Organonitrogen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000296","name":"Benzodioxoles","chemont_id":"CHEMONTID:0000296","description":"Organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","acetamides (CHEBI:22160)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","benzodioxoles (CHEBI:38298)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","carbonyl compound (CHEBI:36586)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}