{"id":33023,"npaid":"NPA033023","original_name":"Chloromonilinic acid B","mol_formula":"C16H13ClO7","mol_weight":"352.7260","exact_mass":"352.0350","inchikey":"OIGIYRMZWBAKKC-RMKNXTFCSA-N","smiles":"COC(=O)CC1=C(/C(Cl)=C\\C(=O)O)OC2=CC(C)=CC(O)=C2C1=O","cluster_id":6922,"node_id":4779,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H13ClO7/c1-7-3-10(18)14-11(4-7)24-16(9(17)6-12(19)20)8(15(14)22)5-13(21)23-2/h3-4,6,18H,5H2,1-2H3,(H,19,20)/b9-6+","m_plus_h":"353.0423","m_plus_na":"375.0242","origin_reference":{"doi":"10.1080/00021369.1989.10869453","pmid":null,"authors":"Sassa, Takeshi; Horiguchi, Kazuo; Suzuki, Yoshikatsu","title":"Chloromonilinic Acids A and B, Novel Catabolites of the Growth Self-inhibitor Chloromonilicin Isolated fromMonilinia fructicola.","journal":"Agricultural and Biological Chemistry","year":1989,"volume":"53","issue":"5","pages":"1337-1341"},"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":"10.1080/00021369.1989.10869453","structure_smiles":"COC(=O)CC1=C(/C(Cl)=C\\C(=O)O)OC2=CC(C)=CC(O)=C2C1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0185038"}],"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)CC1=C(OC2=C(C(O)=CC(C)=C2)C1=O)C(\\Cl)=C/C(O)=O","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=OIGIYRMZWBAKKC-RMKNXTFCSA-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","Benzenoids","Benzopyrans","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Chromones","Dicarboxylic acids and derivatives","Haloalkenes","Heteroaromatic compounds","Hydrocarbon derivatives","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","Phenol","Pyranone","Dicarboxylic acid or derivatives","Pyran","Benzenoid","Heteroaromatic compound","Vinylogous acid","Vinylogous halide","Methyl ester","Carboxylic acid ester","Carboxylic acid derivative","Carboxylic acid","Oxacycle","Chloroalkene","Haloalkene","Vinyl chloride","Vinyl halide","Organohalogen compound","Organochloride","Organooxygen compound","Organic oxygen compound","Carbonyl group","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/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/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/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/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/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/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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/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/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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","pyranone (CHEBI:37963)","dicarboxylic acid (CHEBI:35692)","organohalogen compound (CHEBI:36684)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","carboxylic ester (CHEBI:33308)","organochlorine compound (CHEBI:36683)","chloroalkene (CHEBI:36387)","carboxylic acid (CHEBI:33575)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","chromones (CHEBI:23238)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","pyrans (CHEBI:26407)","organic acid (CHEBI:64709)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","benzopyran (CHEBI:22727)","1-benzopyran (CHEBI:38443)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","Benzopyranoids (PK1311)"]}}