{"id":555,"npaid":"NPA000555","original_name":"Zinnimidine","mol_formula":"C15H19NO3","mol_weight":"261.3210","exact_mass":"261.1365","inchikey":"DSOITGJEUKHAJN-UHFFFAOYSA-N","smiles":"CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17)","m_plus_h":"262.1438","m_plus_na":"284.1257","origin_reference":{"doi":"10.1016/s0031-9422(00)95080-5","pmid":null,"authors":"Andrea Stierle, Joseph Hershenhorn, Gary Strobel","title":"Zinniol-related phytotoxins from Alternaria cichorii","journal":"Phytochemistry","year":1993,"volume":"31","issue":"5","pages":"1145-1149"},"origin_organism":{"id":467,"type":"Fungus","genus":"Alternaria","species":"porri","taxon":{"id":649,"name":"Alternaria","rank":"genus","taxon_db":"mycobank","external_id":"7106","ncbi_id":5598,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":["10.1039/b504602e"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(00)95080-5","structure_smiles":"CC1=C(C=C2C(=C1OC)CNC2=O)OCC=C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132331%Suspect related to NCGC00380840-01_C15H19NO3_4-Methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-1-isoindolinone (predicted molecular formula SIRIUS: C17H25NO4S / BUDDY: C19H21N3O3) with delta m/z 78.017 (putative explanation: unspecified; atomic difference: 1C,4H,1N,3O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972127%Suspect related to NCGC00380840-01_C15H19NO3_4-Methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-1-isoindolinone (predicted molecular formula: C15H18O3) with delta m/z -15.011 (putative explanation: ISD (z+2)-series|Lys->Leu/Ile substitution|lactic acid from N-term Ser|Deamination, desamination; atomic difference: -1H,-1N|-1H,-1N|-1H,-1N|-1N,-1H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009972128%Suspect related to NCGC00380840-01_C15H19NO3_4-Methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-1-isoindolinone (predicted molecular formula: C17H25NO4S) with delta m/z 78.017 (putative explanation: unspecified; atomic difference: 1C,4H,1N,3O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000851195%NCGC00380840-01_C15H19NO3_4-Methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-1-isoindolinone%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012132330%Suspect related to NCGC00380840-01_C15H19NO3_4-Methoxy-5-methyl-6-[(3-methyl-2-buten-1-yl)oxy]-1-isoindolinone (predicted molecular formula SIRIUS: C15H18O3 / BUDDY: C15H18O3) with delta m/z -15.011 (putative explanation: ISD (z+2)-series|Lys->Leu/Ile substitution|lactic acid from N-term Ser|Deamination, desamination; atomic difference: -1H,-1N|-1H,-1N|-1H,-1N|-1N,-1H) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0051386"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=DSOITGJEUKHAJN-UHFFFAOYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001819","name":"Isoindoles and derivatives","chemont_id":"CHEMONTID:0001819","description":"Polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring."},"smiles":"COC1=C2CNC(=O)C2=CC(OCC=C(C)C)=C1C","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=DSOITGJEUKHAJN-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002496","name":"Isoindolines","chemont_id":"CHEMONTID:0002496","description":"Heterocyclic compounds containing a 2,3-dihydro-1H-iso-indole moiety."},"ancestors":["Alkyl aryl ethers","Anisoles","Azacyclic compounds","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Isoindoles","Isoindoles and derivatives","Isoindolines","Isoindolones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Secondary 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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.","substituents":["Isoindolone","Isoindole","Anisole","Alkyl aryl ether","Benzenoid","Carboxamide group","Lactam","Secondary carboxylic acid amide","Carboxylic acid derivative","Ether","Azacycle","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Organopnictogen compound","Organonitrogen compound","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001820","name":"Isoindolones","chemont_id":"CHEMONTID:0001820","description":"Aromatic polycyclic compounds that an isoindole bearing a ketone."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000127","name":"Isoindoles","chemont_id":"CHEMONTID:0000127","description":"Heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole."},{"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/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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:10116","annotations":["isoindoles"]}],"predicted_chebi_terms":["isoindoles (CHEBI:24897)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Isoindole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Pseudoalkaloids (transamidation)"]}}