{"id":1827,"npaid":"NPA001827","original_name":"Chloromonilicin","mol_formula":"C16H11ClO7","mol_weight":"350.7100","exact_mass":"350.0193","inchikey":"XEADRORPHLTLNQ-UHFFFAOYSA-N","smiles":"CC1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=CC(=O)OC3C(=O)OC)Cl","cluster_id":1152,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H11ClO7/c1-6-3-8(18)11-9(4-6)23-14-7(17)5-10(19)24-15(16(21)22-2)12(14)13(11)20/h3-5,15,18H,1-2H3","m_plus_h":"351.0266","m_plus_na":"373.0085","origin_reference":{"doi":"10.7164/antibiotics.38.439","pmid":3839228,"authors":"Sassa, T; Kachi, H; Nukina, M; Suzuki, Y","title":"Chloromonilicin, a new antifungal metabolite produced by Monilinia fructicola","journal":"Journal of Antibiotics","year":1985,"volume":"38","issue":"3","pages":"439-441"},"origin_organism":{"id":1299,"type":"Fungus","genus":"Monilinia","species":"fructicola","taxon":{"id":1165,"name":"Monilinia","rank":"genus","taxon_db":"mycobank","external_id":"3249","ncbi_id":38447,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178},{"id":1162,"name":"Sclerotiniaceae","rank":"family","taxon_db":"mycobank","external_id":"81363","ncbi_id":28983}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.38.439","structure_smiles":"CC1=CC2=C(C(=C1)O)C(=O)C3=C(O2)C(=CC(=O)OC3C(=O)OC)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021269"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"COC(=O)C1OC(=O)C=C(Cl)C2=C1C(=O)C1=C(O2)C=C(C)C=C1O","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=XEADRORPHLTLNQ-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alpha,beta-unsaturated carboxylic esters","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Chromones","Dicarboxylic acids and derivatives","Enoate esters","Haloalkenes","Heteroaromatic compounds","Hydrocarbon derivatives","Lactones","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenols","Pyranones and derivatives","Pyrans","Vinyl chlorides","Vinyl halides","Vinylogous acids","Vinylogous halides"],"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 chromones. These are compounds containing a benzopyran-4-one moiety.","substituents":["Chromone","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Pyranone","Dicarboxylic acid or derivatives","Pyran","Benzenoid","Heteroaromatic compound","Vinylogous acid","Vinylogous halide","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Methyl ester","Carboxylic acid ester","Lactone","Carboxylic acid derivative","Oxacycle","Chloroalkene","Haloalkene","Vinyl chloride","Vinyl halide","Organohalogen compound","Carbonyl group","Organochloride","Organooxygen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000144","name":"Chromones","chemont_id":"CHEMONTID:0000144","description":"Compounds containing a benzopyran-4-one moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0003888","name":"Vinylogous halides","chemont_id":"CHEMONTID:0003888","description":"Organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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/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/C0002863","name":"Vinyl chlorides","chemont_id":"CHEMONTID:0002863","description":"Vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003905","name":"Chloroalkenes","chemont_id":"CHEMONTID:0003905","description":"Compounds derived from an alkene by replacing a hydrogen atom with a chlorine atom."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide 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:70291","annotations":["chromones"]}],"predicted_chebi_terms":["phenols (CHEBI:33853)","pyranone (CHEBI:37963)","dicarboxylic acid (CHEBI:35692)","organohalogen compound (CHEBI:36684)","enone (CHEBI:51689)","enol (CHEBI:33823)","enoate ester (CHEBI:51702)","carboxylic ester (CHEBI:33308)","organic aromatic compound (CHEBI:33659)","lactone (CHEBI:25000)","organochlorine compound (CHEBI:36683)","chloroalkene (CHEBI:36387)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","chromones (CHEBI:23238)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","organooxygen compound (CHEBI:36963)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}